Protein sequence
Chain A:
RIGXGEDSHRLEEGRPLXLCGLLIPSPVGALAHSDGDAAMHALTDALLSAXGLGDIGLLFPDTDPRWRGERSEVFLREAMRLVEARGAKLLQASLVLTLDRPKLGPHRKALVDSLSRLMRLPQDRIGLTFKTSEGLAPSHVQARAVVLLD

Chain B:
RIGXGEDSHRLEEGRPLXLCGLLIPSPVGALAHSDGDAAMHALTDALLSAXGLGDIGLLFPDTDPRWRGERSEVFLREAMRLVEARGAKLLQASLVLTLDRPKLGPHRKALVDSLSRLMRLPQDRIGLTFKTSEGLAPSHVQARAVVLLD

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
1sinalbin-97.335-71.335-3.47625-32.054-0.218519-12.7451-23.4918-3.35638
2(3S)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptanes-89.6689-63.6689-3.4488-30.268-0.25018-12.6235-21.4916-3.20246
3cordyceamides_A-89.4315-65.4315-2.63034-27.6056-0.194199-11.5809-20.1973-2.55519
4bulbocodin_D-89.229-65.229-2.62438-27.5431-0.195457-11.5883-20.1348-2.4116
5Z-ligustilide-SG1a-88.8009-56.8009-2.61179-27.411-0.1792-11.2217-17.5332-2.40002
6benzyle_glucosinolate-88.7684-66.7684-3.41417-29.964-0.217349-11.9644-22.5379-3.41417
7neoglucobrassicin-88.5881-62.5881-2.85768-28.2004-0.185143-11.3262-19.9238-2.60553
89S__12S__13S-trihydroxy-10E-octadecenoic_acid-88.5121-52.5121-3.84835-31.1239-0.268671-12.8157-18.465-3.54049
9orchioside_B-87.7136-63.7136-2.65799-27.3461-0.189677-11.3427-19.8637-2.37064
10aurantiamide-87.6196-67.6196-2.92065-28.1986-0.2177-11.8674-21.762-2.73811
11(3R_5R)-1-(4-hydroxyphenyl)-7-phenyl-3_5-heptanediol-87.3276-65.3276-3.96944-31.1657-0.290722-13.0395-23.3143-3.63865
12(3R)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptanes-87.3039-61.3039-3.35784-29.4697-0.243581-12.2905-20.6933-3.01048
1311-hydroxy-(9Z)-octadecenoic_acid-87.1156-55.1156-4.14836-31.5759-0.292881-13.0505-19.9772-3.9598
14(3S)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol-86.5611-62.5611-3.76352-30.4378-0.273597-12.7034-21.9986-3.60671
15salvianic_acid_C-86.1628-60.1628-3.19121-28.7209-0.228357-11.9239-20.0543-2.87209
16shancigusin_C-86.075-68.075-3.443-29.4372-0.255894-12.3767-23.2813-3.18796
17phenethyl-O-a-L-rhamnopyranosyl-(1-6)-b-D-glucopyranoside-85.6903-61.6903-2.95484-27.8911-0.206762-11.4933-20.0794-2.95484
18shancigusin_D-85.6888-69.6888-3.57037-29.7067-0.267468-12.523-24.1598-3.29572
19(5R)-5-hydroxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-heptanone-85.6255-59.6255-3.29329-28.9032-0.23759-12.0322-20.1268-2.9526
20(3R)-1-(3_4-Dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol-85.5908-65.5908-3.89049-30.5459-0.286865-12.8089-23.4082-3.42363
21Benzyl_Beta_-gentiobioside-85.5121-57.5121-2.8504-27.5203-0.197755-11.3082-18.5091-2.37534
229-octadecenoic_acid-84.9434-54.9434-4.24717-31.2934-0.301813-12.9618-20.2413-4.24717
231_3-cyclopent-2-enyltridec-4-enoic_acid-84.7726-60.7726-4.23863-31.2305-0.305584-12.9981-22.3888-4.23863
246-hydroxy-1_7-diphenyl-4-en-3-heptanone-84.7209-68.7209-4.03433-30.708-0.302197-12.9447-24.9086-4.03433
25(3R)-3-hydroxy-12-{(1S_4S)-4-[(1S)-1-hydroxyethyl]-pyrrolidin-1-yl}-dodecanoic_acid-84.5644-54.5644-3.67671-29.7357-0.257456-12.2563-19.1867-3.52352
2610-(6-O-trans-sinapoylglucopyranosyl)gardendiol-84.4435-52.4435-2.11109-24.6914-0.149051-10.2052-15.3346-2.01056
27propinqualin-84.2194-62.2194-2.71676-26.8097-0.192986-11.1032-19.8064-2.5521
281_5-epoxy-3-hydroxy-1-(4_5-dihydroxy-3-methoxyphenyl)-7-(3_4-dihydroxyphenyl)heptanes-84.1941-64.1941-3.1183-28.0647-0.223687-11.661-21.398-2.90325
293_3-dihydroxy-2_6-bis(4-hydroxybenzyl)-5-methoxybibenzyl-83.9351-59.9351-2.46868-25.909-0.183861-10.9008-18.5007-2.33153
302-octadecenoic-83.9078-53.9078-4.19539-30.9119-0.298133-12.8038-19.8598-4.19539
31glucobrassicin-83.8836-59.8836-2.89254-27.303-0.187048-10.959-19.4913-2.70592
32benzyl_beta_-D-apiofuranosyl-(1-6)-beta_-D-glucopyranoside-83.8335-57.8335-2.99405-27.6078-0.20834-11.3554-19.0455-2.89081
33astilbin-83.6102-63.6102-2.61282-26.3356-0.185641-10.9076-20.036-2.38886
34(3R)-3-hydroxy-12-[(1R_4R_5S)-4-hydroxy-5-methyl-piperidin-1-yl]-dodecanoic_acid-83.5508-55.5508-3.63264-29.3793-0.25437-12.1094-19.5335-3.48128
35(5S)-5-hydroxy-7-(3__4-dihydroxyphenyl)-l-phenyl-3-heptanone-83.2894-61.2894-3.62128-29.2874-0.264944-12.2493-21.5514-3.20344
36prolithospermic_acid-83.1865-69.1865-3.19948-28.0799-0.233489-11.7343-23.3541-2.97095
37bulbocol-83.0228-65.0228-3.07492-27.6743-0.22782-11.6233-21.6743-2.9651
38octadeca-1_9-dien-4_6-diyn-3_8_18-triol-82.9594-52.9594-3.95045-30.0695-0.285685-12.5277-19.1957-3.60693
39(7-hydroxyheptyl)_octanedioate-82.9156-50.9156-4.14578-30.5464-0.288537-12.5649-18.7575-3.94836
403_5-dihydroxy-2-(p-hydroxybenzyl)-3-methoxybibenzyl-82.8823-64.8823-3.18778-27.9772-0.236539-11.7564-21.9012-2.96008
41officinaruminane_B-82.8775-62.8775-2.76258-26.6724-0.206895-11.2428-20.2359-2.76258
42tetrahydrobisdemethoxycurcumin-82.853-62.853-3.60231-29.1339-0.265257-12.2113-22.1013-3.31412
434-hydroxyglucobrassicin-82.7733-56.7733-2.75911-26.6389-0.178214-10.6883-18.2713-2.58666
442_6-bis(4-hydroxy-benzyl)-3_3_5-trihydroxybibenzyl-82.6576-58.6576-2.50478-25.7698-0.186802-10.8471-18.2874-2.43111
45gymconopin_D-82.6321-64.6321-3.06045-27.544-0.226748-11.5686-21.544-2.95115
46cis-oleic_acid-82.505-52.505-4.12525-30.3951-0.293149-12.5897-19.343-4.12525
47(3R)-3-hydroxy-12-[(1R_4S_5S)-4-hydroxy-5-methyl-piperidin-1-yl]-dodecanoic_acid-82.2723-54.2723-3.57706-28.9297-0.250478-11.9241-19.084-3.42801
48regaloside_C-82.2446-50.2446-2.83602-26.7696-0.197527-11.0141-16.354-2.41896
495-hydroxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone-82.1166-62.1166-3.73257-29.306-0.275221-12.2889-22.1684-3.42153
503-(3_4-Dihydroxybenzyl)-7-hydroxychroman-4-one-81.9883-71.9883-3.9042-29.7175-0.2864-12.4401-26.0929-3.56471
511-methyl-2-((4Z_7Z)-trideca-4_7-dienyl)quinolin-4(1H)-one-81.8653-61.8653-3.27461-27.9975-0.242572-11.7584-21.1576-3.27461
523-[(6-O-protocatechuoyl-beta-D-glucopyranosyloxy)methyl]-2(5H)-furanone-81.7981-57.7981-2.82062-26.6242-0.19741-10.972-18.8125-2.7266
53(5S)-7-(4-hydroxy-phenyl)-5-methoxy-1-phenylheptan-3-one-81.7062-61.7062-3.55244-28.7307-0.26155-12.0417-21.698-3.40443
54Episappanol-81.6733-67.6733-3.71242-29.1478-0.268408-12.1428-24.1515-3.40306
55(4E)-7-(4-hydroxyphenyl)-1-phenylhept-4-en-3-one-81.6403-65.6403-3.88763-29.5914-0.291209-12.474-23.792-3.88763
564-phenethyl-1_7-diphenyl_-1-heptene-3__5-dione-81.6134-61.6134-2.81426-26.5641-0.213381-11.2433-20.0544-2.81426
57Glucosinolates-81.5674-55.5674-2.71891-26.2508-0.175618-10.5326-17.8832-2.54898
58chenodeoxycholic_acid-81.5504-69.5504-2.91251-26.8559-0.208275-11.1471-22.9041-2.91251
59(3S)-1-(3_4-Dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol-81.546-61.546-3.70664-29.1024-0.273309-12.2036-21.9647-3.70664
60(4E)-1_5-bis(4-hydroxyphenyl)-1-ethoxy-2-(methoxymethyl)-4-pentene-81.3952-59.3952-3.25581-27.8368-0.237707-11.6345-20.3129-3.13058
61shancigusin_A-81.3881-57.3881-2.46631-25.374-0.183933-10.6806-17.8917-2.39377
62osmanthuside_H-81.192-51.192-2.7064-26.13-0.187765-10.7369-16.4751-2.46036
63carthamoside_A2-81.1508-57.1508-3.68867-28.9613-0.259806-11.9604-20.3962-3.5283
64(5R)-7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-1-phenylheptan-3-one-81.1041-59.1041-3.24416-27.7372-0.236857-11.5929-20.2133-3.24416
65sokurarinone-80.9521-58.9521-2.45309-25.2381-0.179673-10.5596-18.3793-2.45309
66sodium_(E)-7-hydroxy-1_7-bis(4-hydroxyphenyl)hept-5-ene-3S-sulfonate-80.9372-56.9372-2.99767-26.9791-0.202137-10.9811-18.9791-2.79094
672-[(6Z.9Z_12Z)-heptadeca-6_9_12-trienyI]-6-hydroxybenzoic_acid-80.9221-50.9221-2.99711-26.974-0.219002-11.277-16.974-2.99711
68Amygdalinic_acid-80.8954-50.8954-2.45138-25.2204-0.170157-10.3649-15.8675-2.07424
693_3-dihydroxy-2-(4-hydroxybenzyl)-5-methoxybibenzyl-80.7955-62.7955-3.10752-27.2728-0.230584-11.4604-21.1968-2.99243
70dihydro-N-caffeoyltyramine-80.7041-64.7041-3.66837-28.8019-0.267825-12.0378-23.0918-3.36267
71Yakuchinone_B-80.6727-62.6727-3.50751-28.3673-0.259919-11.9151-22.0379-3.50751
72benzyl_alcohol_xylosyl(1-6)glucoside-80.6473-56.6473-2.88026-26.5585-0.200422-10.9238-18.6549-2.68824
73Sappanol-80.615-66.615-3.66432-28.7701-0.26493-11.9854-23.7737-3.10058
74(3-methylthio)_propyl_glucosinolate-80.5863-54.5863-3.35776-27.9377-0.198264-10.879-18.924-3.35776
753_7_11_15-tetramethyl-2-hexadecen-1-ol-80.4821-52.4821-3.83248-29.1716-0.271422-12.0693-19.0227-3.65828
761-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-(4E)-4-hepten-3-one-80.4533-60.4533-3.35222-27.8916-0.246505-11.6852-20.958-3.21813
77carthamoside_B8-80.3761-52.3761-2.51175-25.3169-0.17457-10.409-16.4974-2.29646
783_3_4_5_7-pentahydroxiflavanon-80.3489-68.3489-3.65222-28.6752-0.264092-11.9464-24.3926-3.34787
79apocynoside(I)-80.3027-58.3027-2.97417-26.7676-0.207807-11.0249-19.4342-2.86795
80isoamericanol_A-80.1609-64.1609-3.34004-27.7902-0.242674-11.5962-22.2433-2.96892
8111(S)_16(R)-dihydroxy-octadeca-9Z_17-dien-12_14-diyn-1-yl_acetate-80.0964-48.0964-3.33735-27.7679-0.240947-11.5624-16.6741-3.20386
825-(alpha-D-glucopyranosyl_-(1-6)-alpha-D-glucopyranosyloxym-80.0698-50.0698-2.5829-25.4887-0.17778-10.4457-15.9388-2.50218
838-hydroxy-(9E)-octadecenoic_acid-80.0568-48.0568-3.81223-29.0174-0.269149-11.9931-17.4187-3.81223
84macelignan-80.0336-66.0336-3.33473-27.7461-0.243714-11.6005-22.8926-3.33473
85(E)-1_7-Bis(4-hydroxyphenyl)-6-hepten-3-one-80.0301-62.0301-3.63773-28.5614-0.270053-12.0038-22.1375-3.47957
86(2R_3S)-2-(3_4-dihydroxyphenyl)-3-acetylamino-7-(N-acetyl-2-aminoethyl)-1_4-benzodioxane-80.0172-66.0172-2.85776-26.351-0.207086-10.986-21.7406-2.66724
871-(4-hydroxy-3-methoxyphenyl)-7-(3_4-dihydroxyphenyl)-1_6-heptadiene-3_5-dione-79.9777-59.9777-3.07607-26.9967-0.225707-11.3021-20.2457-2.85635
887_8-Methylenedioxy-3-(4-hydroxybenzyl)chroman-79.9737-73.9737-3.80827-28.9873-0.281302-12.1625-26.8125-3.63517
89gamma-tocotrienol-79.9649-59.9649-2.6655-25.7351-0.194744-10.7586-19.2985-2.57951
90(3R)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-79.9396-57.9396-3.47564-28.1095-0.254288-11.7566-20.3735-3.0746
9110-hydroxy-(8E)-octadecenoic_acid-79.9386-47.9386-3.8066-28.9746-0.268752-11.9754-17.3758-3.8066
92raffinose-79.8985-41.8985-2.34996-24.663-0.158392-10.037-12.9332-2.2194
933-O-(2_3-dihydroxy-2-methylbutyryl)_-hamaudol-79.8878-65.8878-2.85314-26.3084-0.202551-10.8935-21.698-2.85314
94palmitic_acid_ester_of_coniferyl_alcohol-79.8587-39.8587-2.66196-25.7009-0.190777-10.6756-12.8277-2.57609
951-O-caffeoylquinic_acid-79.6962-59.6962-3.18785-27.2557-0.226847-11.2946-20.4158-2.95171
96(3S)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-79.6904-57.6904-3.4648-28.0218-0.253496-11.72-20.2859-3.06501
9711-hydroxy-sec-O-beta-D-glucosylhamaudol-79.6492-47.6492-2.41361-24.8319-0.168593-10.2267-14.8554-2.15268
98catechin-3-O-rhamnopyranoside-79.6293-59.6293-2.56869-25.3485-0.182468-10.4981-18.9819-2.41301
99glucoerucin-79.589-49.589-3.18356-27.219-0.188826-10.6151-16.9592-2.84246
1005(S)-acetoxy-7-(4-dihydroxyphenyl)-1-phenyl-3-heptanone-79.466-57.466-3.17864-27.177-0.233448-11.3811-19.6531-3.05639
1016-O-acetylgeniposide-79.4513-57.4513-2.7397-25.8604-0.191727-10.6568-18.6997-2.64838
102benzyl_alcohol_xylosyl-79.4395-53.4395-2.73929-25.8566-0.189871-10.6213-17.3939-2.64798
103engeletin-79.4256-61.4256-2.56212-25.2837-0.182846-10.4874-19.5537-2.40684
104secologaniside-7-methyl_ester-79.4126-55.4126-2.83616-26.1519-0.19686-10.7476-18.2483-2.83616
105salvianolic_acid_D-79.3846-53.3846-2.64615-25.5483-0.190678-10.6314-17.1808-2.40559
106hexyl_glucosinolate-79.3307-49.3307-3.17323-27.1307-0.196626-10.736-16.8708-2.93817
107amygdalin-79.3071-49.3071-2.47835-24.9802-0.173377-10.2929-15.5308-2.33256
108behenic_acid-79.2765-39.2765-3.30319-27.4836-0.233466-11.3633-13.6164-3.30319
109licarin_B-79.2584-71.2584-3.30243-27.4773-0.244353-11.5355-24.7039-3.30243
110kushenol_A-79.2467-61.2467-2.64156-25.5039-0.194007-10.6805-19.711-2.55635
1113_3-dihydroxy-4-(4-hydroxybenzyl)-5-methoxybibenzyl-79.2012-61.2012-3.0462-26.7346-0.226034-11.2343-20.6587-3.0462
112(-)-cubebin-79.1718-69.1718-3.04507-26.7247-0.222168-11.1671-23.3492-3.04507
1131-(4-hydroxyphenyl)-7-(3__4-dihydroxyphenyl)-1__6-heptadiene-3__5-dione-79.1657-61.1657-3.29857-27.4452-0.244099-11.5225-21.205-3.04484
1142__3-dihydro-7-methoxy-2(3__4-methylenedioxyphenyl)-3-methyl-5-(E)_-propenyl-benzofuran-79.1486-73.1486-3.29786-27.4393-0.244015-11.5195-25.3592-3.29786
1152-(3_4-dihydroxyphenyl)_ethyl-O-beta-D-glucopyranosidel-79.1325-57.1325-3.59693-28.241-0.250182-11.6142-20.3896-3.29719
116(4E)-1_5-bis(4-hydroxyphenyl)-2-(methoxymethyl)-4-penten-1-ol-79.0741-59.0741-3.438-27.8051-0.251535-11.6294-20.7724-3.29475
117corynoxeine-79.065-69.065-2.82375-26.0374-0.206734-10.8925-22.7443-2.82375
118Salireposide-79.0581-55.0581-2.72614-25.7324-0.194544-10.6734-17.9207-2.47057
119(E)-[10]-shogaol-78.9876-50.9876-3.29115-27.3835-0.237581-11.4019-17.6764-3.29115
120(4E)-1_5-bis(4-hydroxy-phenyl)-1-methoxy-2-(methoxymethyl)4-pentene-78.9474-58.9474-3.28947-27.3695-0.240406-11.443-20.4359-3.1579
121(3R)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol-78.9321-54.9321-3.43183-27.7552-0.249484-11.5838-19.316-3.03585
1223-acetoxy-3-dihydrodemethoxy-[6]-shogaol-78.8113-56.8113-3.75292-28.566-0.2714-11.9013-20.5918-3.58233
123denudadione_B-78.7817-70.7817-3.15127-26.943-0.231466-11.2835-24.207-3.15127
124d1-tetrahydrocannabinolic_acid-78.7798-66.7798-3.02999-26.5924-0.220393-11.1005-22.5417-3.02999
125meso-hannokinol-78.7657-54.7657-3.4246-27.6967-0.248958-11.5594-19.2575-3.15063
126taxifolin-3-O-alpha-L-rhamnoside-78.7599-58.7599-2.46125-24.8078-0.174872-10.2749-18.5082-2.25028
1271-(4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4E-en-3-heptanone-78.6968-58.6968-3.27903-27.2826-0.241123-11.4301-20.349-3.0268
128arachidic_acid-78.6939-42.6939-3.57699-28.0845-0.252619-11.6087-15.2367-3.57699
129(3R_5S)-3_5-diacetoxy-1_7-bis(4-hydroxy-3-methoxyphenyl)heptane-78.6605-46.6605-2.38365-24.5237-0.170813-10.1862-14.5472-2.24744
130tetracosanoic-2__3-dihydroxypropylester-78.6452-22.6452-2.53694-25.0352-0.177648-10.3189-7.20869-2.45766
131(Z_Z)-9_12-octadecadienoic_acid-78.6446-50.6446-3.93223-28.9729-0.281449-12.0294-18.6576-3.93223
1324-(4-hydroxybenzyl)-3-(3-hydroxy-phenethyl)furan-2(5H)-one-78.6433-64.6433-3.41927-27.6536-0.253415-11.6159-22.7308-3.2768
1337beta-hydroxy-dehydroabietic_acid-78.6269-72.6269-3.41856-27.6479-0.24928-11.5507-25.5381-3.27612
1343-hydroxy-5-_(methylsulfonyl)_pentyl_glucosinolate-78.6154-46.6154-2.71088-25.5883-0.162929-10.0232-15.1727-2.62051
135ethyl_rosmarinate-78.6141-56.6141-3.02362-26.5364-0.219388-11.0681-19.1103-2.71083
136gluconasturtiin-78.5958-52.5958-2.91096-26.1986-0.185609-10.4664-17.5319-2.91096
1377-(3_4-dihydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-4-en-3-heptanone-78.5874-56.5874-3.1435-26.8765-0.229536-11.2336-19.3526-3.02259
138(+)-hannokinol-78.5762-54.5762-3.41635-27.63-0.248359-11.5315-19.1908-3.14305
139acetoxydihydro-[6]-paradol-78.5021-52.5021-3.41314-27.604-0.24347-11.4482-18.4615-3.41314
140bulbocodin-78.4626-48.4626-1.86816-22.5725-0.139456-9.50433-13.942-1.78324
141bolusanthol_B-78.4543-64.4543-3.01747-26.4825-0.220155-11.0659-21.7568-3.01747
142Z-6_7-epoxyligustilide-SG4-78.4205-48.4205-2.24058-23.974-0.153302-9.80548-14.8027-2.24058
1431_7-diphenyl-5-methoxy-3-heptanone-78.3739-60.3739-3.56245-27.9703-0.264426-11.7548-21.5464-3.56245
144dehydro-alpha-tocopherol-78.3423-52.3423-2.52717-24.9388-0.182755-10.3901-16.6622-2.52717
145batatasin_III-3-O-glucoside-78.3256-54.3256-2.70088-25.494-0.192722-10.5742-17.6823-2.61085
146methyl_rosmarinate-78.3122-54.3122-2.90045-26.1041-0.209204-10.8662-18.1041-2.79687
147glabrol-78.2713-64.2713-2.69901-25.4763-0.199431-10.6905-20.9195-2.60904
148(8E)-1_8-hepatadecadiene-4_6-diyene-3_10-diol-78.2367-52.2367-4.11772-29.3197-0.298183-12.2208-19.576-3.91183
149(3R)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene-78.1633-54.1633-3.00628-26.3843-0.219312-11.0244-18.283-2.69529
150methyl_linolenate-78.1355-50.1355-3.72074-28.321-0.267179-11.7715-18.1721-3.72074
151geniposide-78.1075-56.1075-2.89287-26.0358-0.20112-10.7057-18.7025-2.78955
152(7S_8S)-3-methoxy-3_7-epoxy-8_4-oxyneoligna-4_9_9-triol-78.0995-60.0995-3.12398-26.7097-0.225483-11.1208-20.5538-2.78927
153ophiopogonone_C-78.0967-68.0967-3.00372-26.3618-0.220424-11.0368-22.9862-3.00372
154orcinol-1-O-beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranoside-78.0855-52.0855-2.6926-25.4158-0.186634-10.4402-16.9532-2.60285
1557-Hydroxy-3-(4-hydroxybenzyl)chroman-78.0729-70.0729-4.1091-29.2583-0.30463-12.2911-26.2603-3.90365
1565-oxooctyl_glucosinolate-78.0302-46.0302-2.78679-25.6967-0.175551-10.2245-15.1585-2.5171
157Compund_1_from_L._chuanxiong-78.026-68.026-2.78664-25.6953-0.204-10.749-22.4021-2.78664
1585-acetoxy-[6]-gingerol-77.9888-51.9888-3.24953-27.0372-0.231824-11.2135-18.0235-3.24953
159trans-N-caffeoyltyramine-77.9784-61.9784-3.54447-27.8292-0.260522-11.6573-22.119-3.2491
1609alpha_13alpha-dihydroxylisopropylidenylisatisine_A-77.9699-71.9699-2.36272-24.3083-0.174646-10.2017-22.4378-2.36272
161heneicosanoic_acid-77.9654-39.9654-3.3898-27.4153-0.239497-11.3336-14.0532-3.3898
162sec-O-beta-D-glucosylhamaudol-77.9654-49.9654-2.43642-24.5576-0.170814-10.1261-15.7381-2.2931
163(+-)-Hexahydrocurcumin-77.9615-51.9615-2.88746-25.9872-0.208221-10.8167-17.3205-2.68833
1642-hydroxy-6-(12-phenyldodecyl)benzoic_acid-77.9558-47.9558-2.78414-25.6722-0.204333-10.7484-15.7927-2.78414
165cuneataside_D-77.9372-51.9372-2.5141-24.8098-0.173806-10.1824-16.5332-2.22678
166(3S)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene-77.9368-53.9368-2.99757-26.3078-0.218677-10.9925-18.2066-2.78346
167benzofuranpropanol-77.931-57.931-3.11724-26.652-0.224996-11.0968-19.8121-3.11724
168belamcandol_B-77.9273-45.9273-3.11709-26.6508-0.223603-11.0735-15.7069-3.11709
1691_3-bis-di-p-hydroxyphenyl-4-penten-1-one-77.889-63.889-3.89445-28.6945-0.290308-12.0764-23.5369-3.89445
170shancigusin_B-77.8838-55.8838-2.43387-24.5319-0.182617-10.3469-17.6023-2.2907
171cuneataside_C-77.8832-45.8832-2.51236-24.7927-0.173686-10.1754-14.6061-2.3601
1726-O-galloyl-D-glucose-77.883-55.883-3.38622-27.3863-0.235806-11.2671-19.6504-3.11532
173cinnamyl-(6-O-b_-xylopyranosyl)-O-b_-glucopyranoside-77.8717-51.8717-2.59572-25.0614-0.181763-10.3297-16.6939-2.51199
174phenethyl_alcohol_xylopyranosyl(1-6)glucopyranoside-77.8712-51.8712-2.68521-25.3461-0.188794-10.4612-16.8834-2.29033
175epiprogoitrin-77.8447-49.8447-3.24353-26.9872-0.199913-10.6602-17.2802-3.11379
176progoitrin-77.833-49.833-3.24304-26.9832-0.199884-10.6586-17.2761-2.77975
1773_6-di(4-hydroxy)benzyl-2_5-dioxopiperazine-77.8327-65.8327-3.24303-26.9831-0.238499-11.305-22.8229-2.99357
178anomalamide-77.7975-55.7975-2.3575-24.2546-0.175017-10.1938-17.3958-2.3575
179junipediol_A_2-O-beta_-D-glucopyranoside-77.7898-51.7898-3.11159-26.6037-0.215872-10.9315-17.7119-2.8811
1803-O-galloyl-(-)-shikimic_acid-77.7874-59.7874-3.38206-27.3527-0.239166-11.3111-21.0233-3.1115
181isatisine_A-77.7816-67.7816-2.59272-25.0324-0.191399-10.501-21.8141-2.59272
182Sanggenol_N-77.7257-65.7257-2.50728-24.7425-0.183985-10.3587-20.9226-2.50728
1831_5-epoxy-3-hydroxy-1-(4-hydroxy-3_5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptane-77.7161-57.7161-2.67986-25.2956-0.192155-10.5089-18.7858-2.59054
184(3R_8S)-falcarindiol-77.7138-53.7138-4.0902-29.1237-0.298484-12.1704-20.1296-3.88569
1851_7-bis(3_4-dihydroxyphenyl)hepta-4E_6E-dien-3-one-77.6909-57.6909-3.23712-26.9339-0.238072-11.2845-20.0003-2.98811
1868-hydroxy-1-methoxy-(Z)-9-heptadecene-4_6-diyn-3-one-77.6456-51.6456-3.69741-28.1434-0.267386-11.7253-18.7195-3.52935
187artepillin_c-77.6398-63.6398-3.52908-27.7083-0.25934-11.6059-22.7119-3.52908
1881-(3_5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-ethane-1_2-diol-77.5825-61.5825-4.08329-29.0745-0.295832-12.1206-23.0784-3.87912
189aurantiamide_acetate-77.5449-55.5449-2.34984-24.1758-0.174449-10.1607-17.317-2.34984
1901-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3_5-heptanediol-77.5379-53.5379-3.23075-26.8809-0.234673-11.2158-18.5606-2.98223
191(4E)-1_5-bis(4-hydroxyphenyl)-2-(hydroxymethyl)-4-penten-1-ol-77.5009-57.5009-3.52277-27.6588-0.258044-11.5727-20.5211-3.2292
192L-(-)-alpha-monopalmitin-77.4809-37.4809-3.36873-27.2449-0.23444-11.2066-13.1796-3.09924
1935-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(3_4-dihy-droxyphenyl)heptan-3-one-77.4491-51.4491-2.97881-26.1432-0.214902-10.8832-17.3668-2.76604
194gluconapin-77.4078-51.4078-3.36556-27.2192-0.20731-10.7497-18.0767-3.22533
1952-(4-hydroxybenzyl)-3-(3-hydroxyphenethyl)-5-methoxycyclohexa-2_5-diene-1_4-dione-77.3656-61.3656-2.86539-25.7885-0.212321-10.8317-20.4552-2.66778
196dehydro-beta-tocopherol-77.3485-51.3485-2.57828-24.8931-0.18654-10.3727-16.5255-2.57828
197hexahydrocurcumin-77.3483-51.3483-2.86475-25.7828-0.206583-10.7316-17.1161-2.76244
198trans-1(3-methoxy-4-hydroxyphenyl)-7-phenyl-5-ol-4_6-dien-3-heptanone-77.3406-55.3406-3.22253-26.8125-0.235513-11.2101-19.1855-3.09362
1993-(3__4-dihydroxyphenyl)-2-hydroxypropanoate-77.3248-61.3248-4.54852-30.0725-0.321854-12.4384-23.8499-4.06973
200tokinolide_B-77.3183-69.3183-2.76137-25.4622-0.204304-10.6892-22.8277-2.76137

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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