Protein sequence
Chain A:
GPAHLPXGGIPTFARAPLVQPDGDWQADVAALGVPFDIALGFRPGARFAPRALREASLRSVPPFTGLDGKTRLQGVTFADAGDVILPSLEPQLAHDRITEAARQVRGRCRVPVFLGGDHSVSXPLLRAFADVPDLHVVQLDAHLDFTDTRNDTKWSNSSPFRRACEALPNLVHITTVGLRGLRFDPEAVAAARARGHTIIPMDDVTADLAGVLAQLPRGQNVXFSVDVDGFDPAVIPGTSSPEPDGLTXAQGMKILAAAAANNTVVGLDLVELAPNLDPTGRSELLMARLVMETLCEVFDHVL

Chain B:
GPAHLPXGGIPTFARAPLVQPDGDWQADVAALGVPFDIALGFRPGARFAPRALREASLRSVPPFTGLDGKTRLQGVTFADAGDVILPSLEPQLAHDRITEAARQVRGRCRVPVFLGGDHSVSXPLLRAFADVPDLHVVQLDAHLDFTDTRNDTKWSNSSPFRRACEALPNLVHITTVGLRGLRFDPEAVAAARARGHTIIPMDDVTADLAGVLAQLPRGQNVXFSVDVDGFDPAVIPGTSSPEPDGLTXAQGMKILAAAAANNTVVGLDLVELAPNLDPTGRSELLMARLVMETLCEVFDHVL

Chain C:
GPAHLPXGGIPTFARAPLVQPDGDWQADVAALGVPFDIALGFRPGARFAPRALREASLRSVPPFTGLDGKTRLQGVTFADAGDVILPSLEPQLAHDRITEAARQVRGRCRVPVFLGGDHSVSXPLLRAFADVPDLHVVQLDAHLDFTDTRNDTKWSNSSPFRRACEALPNLVHITTVGLRGLRFDPEAVAAARARGHTIIPMDDVTADLAGVLAQLPRGQNVXFSVDVDGFDPAVIPGTSSPEPDGLTXAQGMKILAAAAANNTVVGLDLVELAPNLDPTGRSELLMARLVMETLCEVFDHVL

Chain D:
GPAHLPXGGIPTFARAPLVQPDGDWQADVAALGVPFDIALGFRPGARFAPRALREASLRSVPPFTGLDGKTRLQGVTFADAGDVILPSLEPQLAHDRITEAARQVRGRCRVPVFLGGDHSVSXPLLRAFADVPDLHVVQLDAHLDFTDTRNDTKWSNSSPFRRACEALPNLVHITTVGLRGLRFDPEAVAAARARGHTIIPMDDVTADLAGVLAQLPRGQNVXFSVDVDGFDPAVIPGTSSPEPDGLTXAQGMKILAAAAANNTVVGLDLVELAPNLDPTGRSELLMARLVMETLCEVFDHVL

Chain E:
GPAHLPXGGIPTFARAPLVQPDGDWQADVAALGVPFDIALGFRPGARFAPRALREASLRSVPPFTGLDGKTRLQGVTFADAGDVILPSLEPQLAHDRITEAARQVRGRCRVPVFLGGDHSVSXPLLRAFADVPDLHVVQLDAHLDFTDTRNDTKWSNSSPFRRACEALPNLVHITTVGLRGLRFDPEAVAAARARGHTIIPMDDVTADLAGVLAQLPRGQNVXFSVDVDGFDPAVIPGTSSPEPDGLTXAQGMKILAAAAANNTVVGLDLVELAPNLDPTGRSELLMARLVMETLCEVFDHVL

Chain F:
GPAHLPXGGIPTFARAPLVQPDGDWQADVAALGVPFDIALGFRPGARFAPRALREASLRSVPPFTGLDGKTRLQGVTFADAGDVILPSLEPQLAHDRITEAARQVRGRCRVPVFLGGDHSVSXPLLRAFADVPDLHVVQLDAHLDFTDTRNDTKWSNSSPFRRACEALPNLVHITTVGLRGLRFDPEAVAAARARGHTIIPMDDVTADLAGVLAQLPRGQNVXFSVDVDGFDPAVIPGTSSPEPDGLTXAQGMKILAAAAANNTVVGLDLVELAPNLDPTGRSELLMARLVMETLCEVFDHVL

Docking Ligand Ranking
De NovoRankLigand NameSCORESCORE
RB_PEN
SCORE
NORM_HEVATOMS
SCORE
NORM_CRT_HEVATOMS
SCORE
NORM_WEIGHT
SCORE
NORM_CRT_WEIGHT
SCORE
RB_PEN_NORM_CRT_HEVATOMS
SCORE
NORM_CONTACT
  Con.16402-31.4758-17.4758-3.93448-15.7379-0.270857-6.45007-8.7379-3.49731
1(3R)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol-100.668-76.6685-4.37689-35.3984-0.318187-14.7737-26.9592-3.87186
22-(3_4-dihydroxyphenyl)_ethyl-O-beta-D-glucopyranosidel-95.1446-73.1446-4.32476-33.9555-0.300805-13.9643-26.1041-3.80579
3tetrahydrobisdemethoxycurcumin-94.9648-74.9648-4.1289-33.3928-0.304033-13.9964-26.3602-3.79859
4meso-hannokinol-93.8475-69.8475-4.08032-32.9999-0.296627-13.7727-24.5607-3.60952
51_7-bis(3_4-dihydroxyphenyl)hepta-4E_6E-dien-3-one-93.4385-73.4385-3.89327-32.3933-0.286328-13.5718-25.4597-3.33709
6sodium_(E)-7-hydroxy-1_7-bis(4-hydroxyphenyl)hept-5-ene-3S-sulfonate-92.8956-68.8956-3.44058-30.9652-0.232002-12.6036-22.9652-3.2033
7trans-1(3-methoxy-4-hydroxyphenyl)-7-phenyl-5-ol-4_6-dien-3-heptanone-92.5581-70.5581-3.85659-32.0881-0.281853-13.4158-24.4611-3.85659
8icariside_D1-91.8106-63.8106-3.16588-29.8832-0.220479-12.2947-20.7695-2.86908
97-O-galloy1-D-sedoheptulose-91.7205-57.7205-3.66882-31.368-0.253173-12.8662-19.7401-3.16277
10(3R)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptanes-91.4725-65.4725-3.51817-30.8768-0.255212-12.8774-22.1005-3.15423
114-hydroxycinnamyl-O-b_-D-glucopyranoside-91.0905-71.0905-4.14048-32.5086-0.291667-13.4259-25.371-3.64362
121_7-bis(4-hydroxyphenyl)-3-heptanone-90.8447-70.8447-4.1293-32.4209-0.304474-13.5951-25.2832-3.94977
13shancigusin_C-90.7612-72.7612-3.63045-31.0399-0.269825-13.0505-24.884-3.36152
14phenylpropenoids_rosin-90.5027-72.5027-4.30965-32.8036-0.305433-13.5752-26.2794-3.9349
15Rosiridin-90.4103-66.4103-3.93088-31.7913-0.272006-13.0518-23.3521-3.7671
166-O-cinnamoyl-D-glucopyranose-89.8555-71.8555-4.08434-32.0679-0.289582-13.2725-25.644-3.45598
17(4E)-7-(4-hydroxyphenyl)-1-phenylhept-4-en-3-one-89.8239-73.8239-4.27733-32.5576-0.320399-13.7244-26.7582-4.27733
184-(4-hydroxybenzyl)-3-(3-hydroxy-phenethyl)furan-2(5H)-one-89.6746-75.6746-3.8989-31.5326-0.288962-13.2452-26.6098-3.58698
19(5S)-5-hydroxy-7-(3__4-dihydroxyphenyl)-l-phenyl-3-heptanone-89.2863-67.2863-3.88201-31.3961-0.28402-13.1313-23.6601-3.57145
20(+)-hannokinol-89.0948-65.0948-3.87369-31.3288-0.281605-13.0752-22.8895-3.71228
21tetrahydrodemethoxycurcumin-89.0732-67.0732-3.56293-30.4626-0.260162-12.7325-22.9387-3.18119
22denudalide-88.9543-76.9543-4.23592-32.2424-0.310642-13.4958-27.8929-4.23592
23trans-N-caffeoyltyramine-88.9158-72.9158-4.04163-31.7325-0.297063-13.2924-26.0224-3.70483
24glucoside_salidroside-88.757-68.757-4.22653-32.1709-0.295561-13.2541-24.9217-3.69821
25sedumoside_A3-88.6425-62.6425-3.28305-29.5475-0.225853-12.107-20.8808-2.68614
267-(3_4-dihydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-4-en-3-heptanone-88.5333-66.5333-3.54133-30.278-0.258585-12.6553-22.7541-3.16191
271-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-3-heptanone-88.5193-66.5193-3.6883-30.6879-0.269554-12.8304-23.0609-3.54077
285-methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone-88.3697-68.3697-3.84216-31.0738-0.282881-13.0238-24.0411-3.68207
296-aldehydoisoophiopogonone_A-88.2099-78.2099-3.39269-29.7755-0.248968-12.466-26.4-3.26703
30(3S)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-88.0014-66.0014-3.82615-30.9443-0.279933-12.9423-23.2083-3.52006
314-(hydroxyphenacyl)-beta-D-glucopyranoside-87.5874-67.5874-3.98125-31.2585-0.278689-12.8825-24.1208-3.64948
321-(4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4E-en-3-heptanone-87.4161-67.4161-3.64234-30.3055-0.267839-12.6965-23.3719-3.36216
33(3S)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol-87.1997-63.1997-3.79129-30.6624-0.275615-12.7971-22.2231-3.48799
34(2S_6z_)-3_7-dimethyloct-3(10)-ene-1_2_6_7-tetrol_1-O-beta_-D-glucopyranoside-86.818-54.818-3.47272-29.6913-0.236949-12.1327-18.7475-2.99372
35(5R)-5-hydroxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-heptanone-86.7187-60.7187-3.33533-29.2722-0.240623-12.1858-20.4958-2.9903
361-(4-hydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-one-86.7104-70.7104-4.12907-31.4291-0.309294-13.2486-25.6297-3.94138
37(5S)-7-(4-hydroxy-phenyl)-5-methoxy-1-phenylheptan-3-one-86.6582-66.6582-3.76775-30.472-0.277402-12.7715-23.4393-3.61076
38dihydro-N-caffeoyltyramine-86.6537-70.6537-3.9388-30.9252-0.287569-12.9252-25.2151-3.61057
39sedumoside_F1-86.5785-66.5785-3.32994-29.2249-0.231208-12.0118-22.4738-2.88595
404-methoxy-cinnamyl-O-b_-D-glucopyranoside-86.1085-66.1085-3.74385-30.2787-0.263865-12.5071-23.246-3.1892
41(3R)-1-(3_4-Dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol-85.8579-65.8579-3.90263-30.6412-0.28776-12.8488-23.5035-3.73295
42(3R)-3-hydroxy-12-{(1S_4S)-4-[(1S)-1-hydroxyethyl]-pyrrolidin-1-yl}-dodecanoic_acid-85.6677-55.6677-3.72468-30.1237-0.260815-12.4162-19.5747-3.42671
43secologanin-85.5358-61.5358-3.16799-28.5119-0.220248-11.7238-20.5119-3.05485
44(4E)-1_5-bis(4-hydroxyphenyl)-2-(methoxymethyl)-4-penten-1-ol-85.5298-65.5298-3.71869-30.0752-0.272071-12.5788-23.0425-3.42119
45salvianic_acid_C-85.4832-59.4832-3.16605-28.4944-0.226556-11.8298-19.8277-2.84944
468-hydroxy-(9E)-octadecenoic_acid-85.4496-53.4496-4.06903-30.9721-0.28728-12.8009-19.3734-3.88407
471-O-caffeoylglycerol-85.3505-65.3505-4.7417-32.5673-0.335719-13.473-24.9359-4.06431
48trans-N-feruloyloctopamine-85.2642-67.2642-3.55267-29.5594-0.258893-12.3467-23.3192-3.15793
49(3R)-3-hydroxy-12-[(1R_4S_5S)-4-hydroxy-5-methyl-piperidin-1-yl]-dodecanoic_acid-85.217-57.217-3.70509-29.9652-0.259443-12.3509-20.1194-3.40868
50alangionoside_A-85.1901-63.1901-3.15519-28.3967-0.218178-11.6555-21.0634-2.74807
51Mandelic_acid_B_-D-glucopyranoside-85.0661-67.0661-3.86664-30.3586-0.271537-12.5251-23.9347-3.54442
523-Hydroxy-5_6-epoxy-beta-ionol_9-O-beta-D-glucopyranoside-84.9799-64.9799-3.1474-28.3266-0.218769-11.6468-21.66-2.93034
531_5-epoxy-3-hydroxy-1-(4_5-dihydroxy-3-methoxyphenyl)-7-(3_4-dihydroxyphenyl)heptanes-84.8602-64.8602-3.14297-28.2867-0.225457-11.7532-21.6201-2.92621
54hastatoside-84.8313-64.8313-3.02969-27.9364-0.20979-11.4718-21.35-2.82771
55(4E_6E)-1_7-bis(4-hydroxyphenyl)-4-84.5558-68.5558-3.84344-30.1765-0.287278-12.7115-24.4664-3.67634
563_3-dihydroxy-4-(4-hydroxybenzyl)-5-methoxybibenzyl-84.5374-66.5374-3.25144-28.5359-0.241263-11.9912-22.4599-3.01919
57sedumoside_H-84.1807-60.1807-3.1178-28.0602-0.216711-11.5372-20.0602-2.71551
585-hydroxy-1_7-diphenyl-6-heptene-3-one-84.135-68.135-4.00643-30.4956-0.300107-12.8551-24.6962-3.82432
595_6_9-trihydroxy-octadec-7-enoic_acid-84.0753-48.0753-3.65545-29.5637-0.255204-12.1733-16.9049-3.36301
60peucedanoside_B-84.0601-62.0601-2.71162-26.759-0.190876-11.0487-19.7557-2.40172
61(E)-1_7-Bis(4-hydroxyphenyl)-6-hepten-3-one-83.9179-65.9179-3.81445-29.9489-0.283172-12.5869-23.525-3.6486
62(4E)-1_5-bis(4-hydroxyphenyl)-2-(hydroxymethyl)-4-penten-1-ol-83.812-63.812-3.80964-29.9111-0.279057-12.5151-22.7734-3.35248
63(7-hydroxyheptyl)_octanedioate-83.7501-51.7501-4.18751-30.8538-0.291441-12.6913-19.0649-3.9881
64anisocoumarin_H-83.7462-69.7462-3.64114-29.448-0.266397-12.3165-24.5251-3.64114
653_5-dihydroxy-2-(p-hydroxybenzyl)-3-methoxybibenzyl-83.7242-65.7242-3.22016-28.2614-0.238942-11.8758-22.1854-3.1009
661_3-cyclopent-2-enyltridec-4-enoic_acid-83.608-59.608-4.1804-30.8015-0.301386-12.8196-21.9598-4.1804
67vanillic_acid_beta_-D-glucopyranosyl_ester-83.5744-63.5744-3.63367-29.3876-0.253038-12.0905-22.3549-3.34298
683_5_2-trihydroxy-4-methyl_bibenzyl-83.3837-71.3837-4.63243-31.8169-0.341348-13.3389-27.238-4.38862
691_7-Diphenyl-5-hydroxy-4__6-heptadien-3-one-83.3762-69.3762-3.9703-30.2206-0.299555-12.7699-25.1461-3.78983
705-hydroxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone-83.3056-63.3056-3.78662-29.7304-0.279206-12.4669-22.5927-3.62198
71caffeic_acid_4-O-beta-D-glucopyranoside-83.2169-61.2169-3.46737-28.8497-0.243115-11.8963-21.2227-3.08211
72carthamoside_A2-83.2043-59.2043-3.78202-29.6942-0.26638-12.263-21.129-3.20017
73shancigusin_D-83.1853-67.1853-3.46605-28.8387-0.259654-12.1571-23.2918-3.32741
74hexahydrocurcumin-83.1732-57.1732-3.08049-27.7244-0.22214-11.5398-19.0577-2.86804
75betulalbuside_A-83.1727-57.1727-3.61621-29.2464-0.250231-12.007-20.1039-3.32691
76(3R)-1_7-Bis(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-83.1086-63.1086-3.77766-29.66-0.278546-12.4374-22.5224-3.61342
77(3R)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-83.0323-61.0323-3.6101-29.197-0.264126-12.2115-21.461-3.32129
781_7-diphenyl-3_5-heptadione-82.9145-66.9145-3.94831-30.0532-0.295754-12.6687-24.2538-3.94831
79(3S)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptanes-82.9013-56.9013-3.18851-27.9836-0.231298-11.6707-19.2072-2.96076
80Kaempferol_7-O-bata-D-galactopyranoside-82.8392-62.8392-3.18612-27.9626-0.22252-11.5154-21.2116-2.76131
81demethoxy-[6]-shogaol-82.8098-62.8098-4.35841-31.0335-0.318057-12.9685-23.5384-4.14049
821_7-diphenyl-5-heptene-3-one-82.7531-68.7531-4.13766-30.4865-0.313044-12.8941-25.3289-4.13766
83houttuynamide_A-82.7013-68.7013-4.13506-30.4674-0.302625-12.7441-25.3098-3.59571
84d_l-armepavine-82.6957-72.6957-3.59547-29.0786-0.26388-12.1747-25.5623-3.59547
85amygdalin-82.5419-52.5419-2.57943-25.9991-0.180449-10.7127-16.5497-2.29283
86(3S)-1-(3_4-Dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol-82.5118-62.5118-3.75053-29.447-0.276546-12.3481-22.3094-3.75053
876-hydroxy-1_7-diphenyl-4-en-3-heptanone-82.4025-66.4025-3.92393-29.8676-0.293927-12.5904-24.0682-3.92393
885_8-dihydroxy-2-(2-phenylethyl)-chromone-82.3616-72.3616-3.92198-29.8528-0.291771-12.5554-26.2282-3.74371
89(2S)-6_7_4-trihydroxyflavan-82.3579-74.3579-4.33462-30.8641-0.318893-12.9326-27.8661-4.33462
90compound_2-82.331-72.331-3.92052-29.8417-0.291662-12.5507-26.2171-3.74232
915_7-dihydroxychromone-7-O-beta-D-glucopyranoside-82.2015-66.2015-3.42506-28.4977-0.241572-11.7743-22.9508-3.28806
92Acetylcatalpol-82.1948-60.1948-2.93553-27.0681-0.20327-11.1153-19.8232-2.65144
933_6-furan-7-(4_-hydroxy-3_-methoxyphenyl)-1-phenylheptane-82.1725-68.1725-3.57272-28.8946-0.266482-12.163-23.9718-3.42385
94(4E)-1_7-diphenylhept-4-en-3-one-82.1201-68.1201-4.10601-30.2533-0.310649-12.7955-25.0957-4.10601
95(4E)-1_5-bis(4-hydroxy-phenyl)-1-methoxy-2-(methoxymethyl)4-pentene-81.9873-61.9873-3.41614-28.4234-0.249663-11.8836-21.4898-3.27949
962-phenylethyl-6-D-glucopyranosid-81.9482-63.9482-4.09741-30.19-0.288245-12.4627-23.5587-3.72492
974-coumaroyltyramine_(CT)-81.9346-67.9346-3.90165-29.698-0.289199-12.4751-24.6236-3.7243
981-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-(4E)-4-hepten-3-one-81.8781-61.8781-3.41159-28.3855-0.25087-11.8922-21.4519-3.14916
998-hydroxy-1-methoxy-(Z)-9-heptadecene-4_6-diyn-3-one-81.8544-55.8544-3.89783-29.6689-0.281879-12.3609-20.245-3.89783
100(3S)-1_7-Bis(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-81.7789-61.7789-3.71722-29.1855-0.274089-12.2384-22.0478-3.55561
101feruloyltyramine-81.7142-65.7142-3.55279-28.7335-0.260783-12.0307-23.1073-3.55279
102[8]-gingerdiol-81.672-51.672-3.55096-28.7186-0.251728-11.8857-18.1696-3.403
103sedumoside_C-81.6692-57.6692-3.02478-27.2231-0.20916-11.1737-19.2231-2.63449
1045-ethoxyl-7-(4-hydroxy-3-methoxy-phenyl)-1-phenyl-3-heptanone-81.6633-57.6633-3.14089-27.5657-0.229106-11.5176-19.4644-3.02457
105butane-2_3-diol_2-O-beta_-D-glucopyranosidecdx-81.6575-63.6575-4.80338-31.7575-0.323704-12.9235-24.7571-4.08287
106loganic_acid-81.617-63.617-3.13911-27.5501-0.217446-11.3146-21.4741-3.02285
107(3R_5R)-1-(4-hydroxyphenyl)-7-phenyl-3_5-heptanediol-81.5891-59.5891-3.70859-29.1177-0.271618-12.1826-21.2663-3.54735
108RosA-81.5803-59.5803-3.1377-27.5377-0.227053-11.4754-20.1115-2.91358
109(7E)-9-hydroxymegastigma-4__7-dien-3-on-9-O-beta-D-glucopyranoside-81.5668-63.5668-3.13718-27.5331-0.220195-11.3574-21.4572-2.9131
110Plathymenin-81.5576-71.5576-3.8837-29.5614-0.282945-12.3465-25.9368-3.70717
1113_5-dihydroxy-1_7-diphenylheptane-81.5094-61.5094-3.8814-29.5439-0.286619-12.3948-22.2947-3.54389
112Febrifugine-81.4043-71.4043-3.7002-29.0518-0.270139-12.1421-25.483-3.39185
1135-hydroxy-1_7-bis(4-hydroxyphenyl)-4_6-heptadiene-3-one-81.3757-63.3757-3.53807-28.6145-0.26222-12.0195-22.2851-3.25503
114[6]-isoshogaol-81.3256-61.3256-4.06628-29.9606-0.294272-12.4854-22.5925-4.06628
115alpha-D-glucopyranose-1-hexadecanoate-81.3011-39.3011-2.80348-26.4625-0.194242-10.8687-12.792-2.46367
1161-(3_4-methylenedioxyphenyl)-decane-81.1821-63.1821-4.27274-30.4235-0.309409-12.6809-23.6779-4.27274
1173-Deoxysappanchalcone-81.1802-71.1802-4.51001-30.976-0.337904-13.0586-27.1603-4.27264
118marmesinin-81.1748-65.1748-2.79913-26.4214-0.198767-10.9411-21.2136-2.45984
1191_5-Dihydroxy-1_7-bis(4-hydroxyphenyl)-4_6-heptadien-3-one-81.1677-61.1677-3.38199-28.1393-0.248726-11.7895-21.2056-3.24671
1203_5-dihydroxybenzoic_acid-O-glu-81.1456-63.1456-3.68843-28.9595-0.257401-11.9228-22.5356-3.52807
1215-trihydroxybibenzyl-81.1287-69.1287-4.77227-31.5518-0.352347-13.2365-26.8849-4.26993
122(5R)-5-hydroxy-7-(3-methoxy-4__5-dihydroxyphenyl)-l-phenyl-3-heptanone-81.0935-57.0935-3.24374-27.7336-0.235469-11.5692-19.5257-2.8962
123alpha-sinensal-81.0372-67.0372-5.06483-32.1596-0.371175-13.4581-26.6037-5.06483
124ophiopogonone_C-80.9971-70.9971-3.11527-27.3408-0.22861-11.4466-23.9653-3.11527
1254_7-Dihydroxy-3-methoxyflavan-80.9449-72.9449-4.04725-29.8204-0.297277-12.4886-26.8731-3.85452
126picein-80.9386-64.9386-3.85422-29.337-0.271347-12.1138-23.5376-3.85422
127sedumoside_A2-80.8991-54.8991-2.99626-26.9664-0.206124-11.0494-18.2997-2.60965
1286-hydroxy-2-(2-hydroxy-2-phenylethyl)chromone-80.8775-70.8775-3.85131-29.3149-0.286513-12.3292-25.6903-3.67625
1295-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-3-heptanone-80.788-56.788-3.23152-27.6291-0.234582-11.5256-19.4212-3.10723
130benzyl_beta_-D-glucopyranoside-80.7824-64.7824-4.2517-30.2737-0.298891-12.4944-24.2776-4.03912
131batatansin_III-80.7549-68.7549-4.48638-30.8137-0.330586-12.9184-26.2349-4.25026
1326-hydroxy-2-(2-phenylethyl)chromone-80.7453-72.7453-4.03727-29.7468-0.303232-12.5508-26.7996-3.84502
133myrsinionoside_D-80.7444-58.7444-3.10555-27.2555-0.214473-11.1823-19.8294-2.78429
1341-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3_5-heptanediol-80.7358-56.7358-3.36399-27.9895-0.244352-11.6784-19.6692-3.10522
135cuneataside_B-80.6314-66.6314-3.66506-28.776-0.256556-11.8594-23.7796-3.35964
1363_6-epoxy-1-(4-hydroxy-3-methoxyphenyl)-3_5-tetradecadiene-80.5844-56.5844-3.35768-27.937-0.243863-11.656-19.6167-3.22338
137hexahydrofarnesyl_acetone-80.5825-62.5825-4.24119-30.1988-0.307075-12.5866-23.4532-4.24119
1388Z-decaene-4_6-diyne-1-O-beta_-D-glucopyranoside-80.5593-58.5593-3.66179-28.7502-0.259588-11.8989-20.8988-3.09844
139coumaroyl-beta-D-glucoside-80.5461-60.5461-3.502-28.3227-0.246851-11.6997-21.2901-3.22184
140vogeloside-80.5394-60.5394-2.87641-26.523-0.199177-10.8914-19.9366-2.51686
141isatan_B-80.4985-64.4985-3.65902-28.7286-0.260286-11.9035-23.0184-3.21994
142acetoxy-[4]-gingerol-80.3923-58.3923-3.65419-28.6906-0.260708-11.8995-20.8392-3.65419
143p-hydroxypenethylanisate-80.3853-66.3853-4.01927-29.6142-0.295222-12.4023-24.4566-3.82787
144phenethyl_ferulate-80.3412-64.3412-3.65187-28.6724-0.269309-12.0238-22.9623-3.4931
145(5R)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one-80.2546-58.2546-3.34394-27.8227-0.244387-11.6325-20.1958-3.21019
146paeonilactone-C-80.1605-70.1605-3.48524-28.1871-0.251828-11.7402-24.6708-3.34002
147BB1-80.1498-68.1498-3.48477-28.1834-0.251828-11.7391-23.9638-3.20599
148indican-80.1349-66.1349-3.81595-29.0457-0.271381-12.0339-23.9713-3.6425
1491_7-Diphenyl4__6-heptadien-3-one-80.1328-68.1328-4.00664-29.5212-0.305461-12.5177-25.1004-4.00664
1502-phenylethyl_beta-D-glucopyranoside-80.106-62.106-4.0053-29.5113-0.281766-12.1826-22.8801-3.64118
151phenethyl_alcohol_xylopyranosyl(1-6)glucopyranoside-80.0002-54.0002-2.75863-26.0391-0.193956-10.7472-17.5764-2.50001
152(6S_9R)-roseoside-79.9849-59.9849-2.9624-26.6616-0.206984-10.9812-19.995-2.58016
1537-(4_5-dihydroxy-3-methoxyphenyl)-1-phenyl-4-heptene-3-one-79.9744-59.9744-3.33227-27.7256-0.245038-11.6157-20.792-3.07594
154(-)-epicatechin-79.9294-67.9294-3.80616-28.9712-0.27537-12.0719-24.6217-3.47519
155(+)-8-hydroxyhexadecanoic_acid-79.8951-49.8951-4.20501-29.9412-0.294373-12.3399-18.6985-3.99476
1565_7-dihydroxy-6-methyl-3-(2_4-dihydroxybenzyl)chroman-4-one-79.8307-67.8307-3.4709-28.0712-0.252391-11.7167-23.8516-3.32628
157isobutyl_beta_-D-Glucopyranoside-79.827-63.827-4.98919-31.6794-0.337878-12.9128-25.3298-4.43483
158cyclopentaneundecanoic_acid-79.6785-57.6785-4.42658-30.403-0.314448-12.5915-22.0085-4.42658
159demethoxy-[6]-gingerol-79.6757-57.6757-4.19346-29.859-0.3014-12.4146-21.6143-3.98378
1604-hydroxy-3-methoxy-acetophenone-4-O-beta-D-glucopyranoside-79.666-61.666-3.46374-28.0133-0.242655-11.5481-21.6839-3.46374
161denudatin_A-79.5737-71.5737-3.18295-27.2138-0.233793-11.397-24.4779-3.18295
1621-(4-hydroxy-3-methoxy-phenyl)-7-phenyl-5-hydroxy-4__6-heptadiene-3-one-79.5684-61.5684-3.31535-27.5848-0.245309-11.5806-21.3446-3.18274
163[4]-gingerdiol-79.4617-57.4617-4.18219-29.7788-0.296121-12.3196-21.5341-3.78389
1641_7-diphenyl-5-methoxy-3-heptanone-79.4178-61.4178-3.6099-28.3429-0.267949-11.9114-21.919-3.6099
165hesperitin-79.3661-69.3661-3.60755-28.3244-0.262565-11.8259-24.7556-3.30692
166roseoside_II-79.3549-57.3549-2.93907-26.4516-0.204288-10.8759-19.1183-2.55984
16713-hydroxy-(9E_11E)-octadecadienoic_acid-79.2457-49.2457-3.77361-28.7234-0.268241-11.8985-17.8496-3.60208
16816-octadecenal-79.1591-49.1591-4.16627-29.6654-0.297086-12.3016-18.4227-4.16627
169(Z)-1-methyl-2-(tridec-8-enyl)quinolin-4(1H)-one-79.11-57.11-3.1644-27.0552-0.233016-11.3401-19.5313-3.1644
170chrysophanol-8-beta-D-glucoside-79.098-53.098-2.55155-25.1794-0.182941-10.4604-16.9028-2.19717
171(-)-catechin-79.0966-67.0966-3.76651-28.6694-0.272501-11.9461-24.3198-3.5953
172erythro-honokitriol-79.0429-57.0429-3.43665-27.7942-0.249867-11.6005-20.0582-3.04011
1737-O-methyl_derivatives_1-79.0393-67.0393-3.29331-27.4014-0.237857-11.4113-23.2412-3.16157
1743_6-epoxy-1-(4-hydroxy-3-methoxyphenyl)-3_5-decadiene-78.9654-62.9654-3.94827-29.0911-0.287832-12.1526-23.1966-3.76026
1756_7_4-trihydroxyflavanone-78.9326-70.9326-3.94663-29.079-0.289931-12.1787-26.1318-3.75869
176threo-Magnolignan_B-78.9324-56.9324-3.43184-27.7553-0.249518-11.5843-20.0194-3.1573
177prunasin-78.8949-60.8949-3.7569-28.5962-0.267181-11.8477-22.072-3.43021
178radicamine__A-78.8721-64.8721-4.38178-30.0953-0.30898-12.4335-24.7533-3.58509
1791-(2_4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)_1-propanone-78.8455-62.8455-3.94228-29.0469-0.287483-12.1354-23.1525-3.75455
180(4E)-7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one-78.8409-60.8409-3.42787-27.7231-0.254018-11.6445-21.3937-3.28504
1815_7_2-trihydroxy-6-methyl-3-(3_4-methylenedioxybenzyl)chromone-78.8115-68.8115-3.15246-26.9532-0.230247-11.2666-23.5332-3.15246
1826-O-galloyl-D-glucose-78.8056-56.8056-3.42633-27.7107-0.2386-11.4006-19.9748-3.03098
183batatasin_IV-78.7841-66.7841-4.3769-30.0618-0.322518-12.6031-25.4829-3.93921
184myrsinionside_A-78.7411-58.7411-3.02851-26.5793-0.210278-10.9244-19.8283-2.71521
185palmitoleic_acid-78.7275-52.7275-4.37375-30.0401-0.310695-12.4412-20.1193-4.37375
186anemarchalconyn-78.7186-68.7186-4.37326-30.0368-0.330431-12.6983-26.2211-4.37326
187malabaricone_B-78.7159-52.7159-3.14864-26.9205-0.229883-11.2515-18.0286-3.02754
18810-O-acetylgeniposide-78.7105-54.7105-2.62368-25.3314-0.182878-10.425-17.6075-2.4597
189methyl_3_6-dihydroxy-2-[2-(2-hydroxyphenyl)-ethynyl]benzoate-78.703-64.703-3.74776-28.5267-0.276874-11.9698-23.4523-3.42187
190majoroside-78.6992-58.6992-2.91478-26.2331-0.202644-10.7868-19.5664-2.71376
1913_6-di(4-hydroxy)benzyl-2_5-dioxopiperazine-78.6949-66.6949-3.27895-27.282-0.241141-11.4302-23.1218-3.02673
1921-10_asarinin-78.6248-74.6248-3.02403-26.54-0.221888-11.1109-25.1898-3.02403
193piceatannol-78.6199-66.6199-4.36777-29.9991-0.321901-12.5775-25.4202-4.36777
194neobavaisoflavone-78.6099-66.6099-3.1444-26.8842-0.230961-11.259-22.7803-3.02346
195(3R_8S)-falcarindiol-78.5725-54.5725-4.13539-29.4455-0.301782-12.3049-20.4514-3.74155
196isoamericanoic_acid_A_methyl_ester-78.5503-64.5503-3.27293-27.2319-0.236385-11.3407-22.3783-2.90927
197(5R)-5-hydroxy-1_7-diphenylheptan-3-one-78.5482-60.5482-3.74039-28.4706-0.278179-11.9729-21.9463-3.74039
198(R)-alpha-terpinyl_beta-D-glucopyranoside-78.5183-62.5183-3.56901-28.0218-0.248174-11.523-22.3117-3.2716
1993_7-Dihydroxy-4-methoxyflavan-78.4792-70.4792-3.92396-28.912-0.288221-12.1082-25.9647-3.7371
2003_4-methylenedioxyphenylpropiophenone-78.4639-70.4639-4.12968-29.4048-0.308583-12.3852-26.4068-4.12968

Number of generations (max=50):
Population size per generation(max=40):
Property name Minimal value Maximal value Weight in final score
Molecular weight
XLogp
Number of atoms (H excluded)
Number of h-donors
Number of h-acceptors
Polar solvent accessible surface area
Volume
Area
Molecular Refractivity
Radius of gyration
Length
Moment of inertia Ixx
Moment of inertia Iyy
Number of rotatable bonds
Number of rings
Number of aromatic rings
Lipinski rules
(+ maximal number of atoms)
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