Protein sequence
Chain A:
DAEFRHDSGXEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA

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
1kukoamine_A-94.3788-48.3788-2.48365-28.0724-0.177853-11.6574-14.39-2.24711
2phytofluene-92.4559-54.4559-2.3114-27.0343-0.170301-11.3335-15.923-2.37067
3kukoamine_B-91.9843-45.9843-2.42064-27.3602-0.173341-11.3617-13.6778-2.24352
4chrysophanol-8-beta-D-glucoside-91.6388-65.6388-2.95609-29.1715-0.211945-12.1188-20.8949-2.69526
5octacosane-89.718-39.718-3.20421-29.5456-0.227282-12.2304-13.0798-3.20421
66_13-nonacosanediol-88.363-32.363-2.85042-28.1287-0.200474-11.6109-10.3022-2.76134
7tonkinochromane_K-87.912-69.912-2.442-26.6245-0.17847-11.1315-21.1731-2.376
8oleic_acid_ester_of_coniferyl_alcohol-87.7913-45.7913-2.74348-27.6525-0.197447-11.5023-14.4234-2.74348
9Melittoside-87.5926-49.5926-2.30507-26.0539-0.157409-10.6493-14.751-2.08554
10bis(7-hydroxy-heptyl)_icosanedioate-87.4322-13.4322-2.18581-25.5653-0.153157-10.5397-3.9276-2.18581
113_4-dihydroxyphenethyl_alcohol-6-O-caffeoyl-beta-D-glucoside-87.3741-55.3741-2.56983-26.9705-0.182624-11.1714-17.0928-2.36146
127_9_10-nonacosanetriol-87.0874-29.0874-2.72148-27.4308-0.190659-11.3081-9.16195-2.72148
138_15-nonacosanediol-86.2548-30.2548-2.78241-27.4576-0.195691-11.3339-9.63106-2.78241
14trans-caffeic_acid_stearyl_ester-85.9703-41.9703-2.77323-27.367-0.198719-11.367-13.3604-2.68657
15Cyclomulberrin-85.891-73.891-2.77068-27.3418-0.204287-11.4651-23.5218-2.60276
16tonkinochromane_J-85.7752-69.7752-2.85917-27.605-0.209989-11.5604-22.4557-2.68048
17emodin-8-beta-Dglucoside-85.5668-57.5668-2.67396-26.9519-0.19084-11.1796-18.1324-2.25176
183_8-diprenyl-4_5_7-trihydroxyflavone-85.5402-69.5402-2.85134-27.5294-0.210453-11.5478-22.3801-2.67313
19alpha-D-glucopyranose-1-hexadecanoate-85.503-43.503-2.94838-27.8301-0.204281-11.4305-14.1597-2.591
20Sanggenol_A-85.3929-65.3929-2.75461-27.1833-0.201174-11.3624-20.8166-2.58767
21Moralbanone-84.8102-58.8102-2.35584-25.6851-0.172866-10.7531-17.8109-2.29217
22belamcandol_B-84.5908-52.5908-3.38363-28.9297-0.242723-12.0204-17.9858-3.25349
237_8_10-nonacosanetriol-84.1616-26.1616-2.63005-26.5092-0.184254-10.9282-8.24038-2.47534
24factor_L4-83.7196-41.7196-1.94697-23.8967-0.138869-9.91031-11.9083-2.04194
25n-hexadec-9_11-dienyl_cinnamate-83.6246-51.6246-3.09721-27.8749-0.226909-11.6638-17.2082-3.09721
262-[{2-(1-hydroxy-1-methylethyl)-7-(3-methyl-2-butenyl)-2_3-dihydrobenzofuran}-5-yl]-7-hydroxy-8-(3-methyl-2-butenyl)chroman-4-one-83.6199-67.6199-2.38914-25.5635-0.175455-10.7052-20.6721-2.38914
27sophoranone-83.5766-65.5766-2.45813-25.7983-0.181456-10.8222-20.2421-2.3879
28isolindleyin-83.1461-53.1461-2.44547-25.6655-0.173787-10.6308-16.4051-2.30961
29oleoyl_danshenxinkun_A-82.9586-42.9586-2.02338-24.0584-0.147944-10.0602-12.4582-2.07396
301-(3_4-Dimethoxyphenyl)-2-nonadecen-1-one-82.951-38.951-2.51367-25.8613-0.18084-10.7559-12.1436-2.51367
318-geranylapigenin-82.5112-64.5112-2.75037-26.5546-0.203001-11.1389-20.7616-2.57848
32tonkinochromane_C-82.3724-70.3724-2.42272-25.4266-0.179628-10.6818-21.7225-2.42272
33alpinoid_A-82.286-36.286-1.64572-22.3359-0.120509-9.34453-9.84954-1.61345
34desrhamnosyl_isoacteoside-82.1958-50.1958-2.41752-25.3721-0.1718-10.5093-15.4944-2.34845
35squalene-81.88-51.88-2.72933-26.3514-0.199367-11.0155-16.6965-2.72933
36leonuriside_B-81.8279-43.8279-1.9958-23.7305-0.137629-9.7313-12.7103-1.77887
37n-octacosanoic_acid-81.6765-29.6765-2.72255-26.2859-0.192761-10.8744-9.55077-2.72255
38montanic_acid-81.6688-33.6688-2.91674-26.8949-0.206407-11.1245-11.0877-2.91674
391_3-O-dicaffeoyl_quinic_acid-81.42-47.42-2.08769-24.0091-0.149811-9.97704-13.9832-1.98585
4011-hydroxy-sec-O-beta-D-glucosylhamaudol-81.0001-49.0001-2.45455-25.2531-0.171453-10.4001-15.2766-2.25
41triacontanol-80.9017-22.9017-2.60973-25.7535-0.184372-10.6464-7.29033-2.60973
42cibotiglycerol-80.6735-28.6735-2.06855-23.789-0.139163-9.67524-8.45524-1.9208
43dotriacontane-80.6369-22.6369-2.5199-25.399-0.178856-10.5162-7.13018-2.5199
441-methyl-2-pentadecylquinolin-4(1H)-one-80.6108-52.6108-2.98559-26.8703-0.21812-11.2329-17.5369-2.98559
45kuwanon_S-80.5819-62.5819-2.68606-25.9337-0.197276-10.8605-20.1407-2.59942
46officinaruminane_A-80.5331-52.5331-1.91745-23.1681-0.145974-9.81916-15.113-2.01333
47sophoranochromene-80.4768-68.4768-2.36696-24.8415-0.175494-10.436-21.1373-2.29934
48diversoside-80.2892-50.2892-2.29398-24.5453-0.162357-10.153-15.374-2.16998
491-O-3-O-beta-D-galactopyranosyl_glycerol-80.2415-32.2415-2.22893-24.3014-0.156531-10.0261-9.76444-2.05747
50[6]-gingerdiol__(2E)-geranial_acetal-80.18-54.18-2.58645-25.5238-0.186203-10.6179-17.2472-2.50563
51maesol-80.0898-46.0898-2.50281-25.2267-0.180947-10.5092-14.5174-2.42696
52beta-methoxylferruginoside_B-79.8577-43.8577-2.28165-24.4133-0.157056-10.0053-13.4078-2.15831
5310-O-benzoylscandoside_methyl_ester-79.6824-51.6824-2.2134-24.1321-0.156712-9.98334-15.6522-2.09691
54nuezhenide-79.5706-35.5706-1.65772-21.8947-0.115883-9.01934-9.78762-1.56021
55D-mannitol_monohexadecanoate-79.5217-27.5217-2.74213-25.8833-0.18908-10.6138-8.95796-2.56522
56methyl_2-eicosenoate-79.4748-43.4748-3.45542-27.946-0.244892-11.565-15.2872-3.45542
57(2E_4Z_8E)-N-[9-(3_4-methylenedioxyphenyl)-2_4_8-nonatrienoyl]piperidine-79.4067-67.4067-3.17627-27.1567-0.233948-11.3836-23.0528-3.17627
58methyl_lignoserate-79.3503-33.3503-2.9389-26.4501-0.207371-10.9299-11.1168-2.9389
59picroside-I-79.3385-53.3385-2.26682-24.2546-0.161105-10.0468-16.3062-2.20385
60(4-hydroxyphenyl)-ethyl-6-O-(E)-caffeoyl-beta-D-glucopyranoside-79.3301-49.3301-2.40394-24.7324-0.171548-10.2586-15.3794-2.26657
61nonacosane-79.1598-27.1598-2.72965-25.7655-0.193654-10.6662-8.84017-2.72965
62(Z)-1-methyl-2-(tridec-8-enyl)quinolin-4(1H)-one-79.0939-57.0939-3.16376-27.0497-0.232969-11.3378-19.5258-3.16376
63compound5_Arisaema_amurense-78.87761.12238-1.51688-21.1326-0.106295-8.712450.300705-1.4607
64tonkinochromane_G-78.8737-56.8737-2.25353-24.1125-0.165497-10.0976-17.3869-2.19094
65(8E)-1_8-hepatadecadiene-4_6-diyene-3_10-diol-78.8311-52.8311-4.149-29.5424-0.300449-12.3137-19.7988-3.75386
666-O-trans-p-coumaroylgeniposide-78.8271-48.8271-2.0744-23.4466-0.147478-9.71313-14.5233-1.87683
678_9_10-triacetoxyheptadeca-1-ene-11_13-diyne-78.7864-44.7864-2.71677-25.644-0.194782-10.6533-14.5774-2.71677
68rosmarinic_acid_ethyl_ester-78.7851-52.7851-2.81375-25.9453-0.202866-10.7986-17.383-2.91797
691-(4-hydroxy-3-methoxyphenyl)-2-nonadecen-1-one-78.7753-34.7753-2.46173-24.8127-0.177153-10.3207-10.9535-2.38713
70carthamoside_B8-78.7476-50.7476-2.46086-24.8039-0.171033-10.1981-15.9845-2.38629
71dehydro-beta-tocopherol-78.731-52.731-2.62437-25.338-0.189874-10.5581-16.9704-2.62437
72(6R_10S_11S_14S_26R)-26-hydroxy-15--78.7295-52.7295-2.31557-24.3021-0.167272-10.1212-16.2765-2.18693
732_5-dihydroxy-3-[(10Z)-pentadec-10-en-1-yl][1_4]benzoquinone-78.6852-32.6852-2.3844-24.5314-0.170805-10.1881-10.1901-2.24815
746-[3-(2__4-dihydroxyphenyl)acryloyl]-7-hydroxy-2_2-dimethyl-8-(3-methyl-2-butenyl)-2H-benzopyran-78.6805-62.6805-2.62268-25.3217-0.193576-10.6217-20.1725-2.53808
75tetracosanoic-2__3-dihydroxypropylester-78.6632-22.6632-2.53752-25.041-0.177689-10.3213-7.21441-2.62211
762-[{3-hydroxy-2_2-dimethyl-8-(3-methyl-2-butenyl)}chroman-6-yl]-7-hydroxy-8-(3-methyl-2-butenyl)chroman-4-one-78.6576-64.6576-2.24736-24.0465-0.165043-10.0699-19.7665-2.18493
7711(S)_16(R)-dihydroxy-octadeca-9Z_17-dien-12_14-diyn-1-yl_acetate-78.6365-46.6365-3.27652-27.2618-0.236555-11.3517-16.168-3.02448
78tonkinochromane_B-78.6146-66.6146-2.31219-24.2667-0.170683-10.1796-20.5625-2.24613
79docosanoic_acid_ethyl_ester-78.5749-34.5749-3.02211-26.5232-0.213158-10.9586-11.6709-3.02211
801_7-bis(3_4-dihydroxyphenyl)hepta-4E_6E-dien-3-one-78.3465-58.3465-3.26444-27.1612-0.240081-11.3797-20.2276-3.13386
814-O-beta-D-glucosyl-5-O-methylvisamminol-78.3431-48.3431-2.37403-24.4247-0.166524-10.073-15.0717-2.1762
82aurantiamide_acetate-78.2266-56.2266-2.3705-24.3884-0.175982-10.25-17.5295-2.30078
833-[(6-O-protocatechuoyl-beta-D-glucopyranosyloxy)methyl]-2(5H)-furanone-78.2074-54.2074-2.69681-25.4555-0.188745-10.4904-17.6438-2.69681
844-(2-docosyloxycarbonyl-vinyl)-benzoic_acid-78.2063-28.2063-2.1724-23.685-0.156498-9.85516-8.54237-2.1724
85Amygdalinic_acid-78.2003-48.2003-2.36971-24.3802-0.164488-10.0196-15.0272-2.17223
86octadeca-1_9-dien-4_6-diyn-3_8_18-triol-78.1034-48.1034-3.71921-28.3094-0.268963-11.7944-17.4356-3.55016
878-gingerdiol_(3R_5S)-78.079-48.079-3.39474-27.4552-0.240653-11.3628-16.9062-3.12316
88methyl_tricosanoate-78.0261-34.0261-3.001-26.338-0.211669-10.8821-11.4856-3.001
89codonopilates_C-78.0112-36.0112-1.56022-21.1755-0.113211-8.83217-9.77493-1.65981
90isosalvianolic_acid_C-77.8997-53.8997-2.16388-23.5922-0.158522-9.87159-16.3237-2.1054
91sedumoside_E3-77.8689-45.8689-2.22483-23.8054-0.153107-9.75531-14.0226-2.16303
92lycopic_acid_C-77.8293-53.8293-2.04814-23.1499-0.149838-9.68211-16.0112-1.99562
93(E)-[12]-shogaol-77.808-45.808-2.99262-26.2643-0.215823-10.9324-15.4626-2.88178
942_5-Dihydroxy-3-[(10Z)-pentadec-10-en-1-yl]cyclohexa-2_5-diene-1_4-dione-77.7765-47.7765-3.11106-26.5992-0.223197-11.0525-16.3393-3.11106
95salvianolic_acid_C-77.7405-51.7405-2.15946-23.544-0.158198-9.85141-15.6698-2.10109
96cuneataside_C-77.7357-45.7357-2.5076-24.7457-0.173357-10.1561-14.5591-2.35563
97lycopic_acid_B-77.6528-37.6528-1.49332-20.8044-0.108365-8.67763-10.0878-1.55306
98rosavin-77.6012-51.6012-2.58671-24.9744-0.181132-10.2938-16.6068-2.35155
9919-O-[beta-D-Apiofuranosyl(1-2)-_beta-D-glucopyranoyl]-3_14-dideoxyandrographolide-77.5965-45.5965-1.80457-22.1489-0.126648-9.1361-13.0149-1.80457
100cordyceamides_B-77.5791-51.5791-2.21654-23.7168-0.162805-9.93237-15.7683-2.15497
101neoglucobrassicin-77.5726-51.5726-2.50234-24.6938-0.162121-9.91788-16.4172-2.42415
102chrysophanol-8-O-beta-D-glucopyranoside-77.5626-53.5626-1.98878-22.8716-0.143512-9.52205-15.7945-1.93906
103(+)-gallocatechin-77.5535-53.5535-2.35011-24.1786-0.169196-10.0585-16.6962-2.15427
104phenethyl_alcohol_xylopyranosyl(1-6)glucopyranoside-77.5461-51.5461-2.674-25.2403-0.188006-10.4175-16.7776-2.42332
105Benzyl_Beta_-gentiobioside-77.5331-49.5331-2.58444-24.9525-0.179303-10.2531-15.9412-2.50107
106lobelanidine-77.4995-61.4995-3.09998-26.5045-0.228301-11.1097-21.0325-2.98075
107methyl_rosmarinate-77.4776-53.4776-2.86954-25.8259-0.206975-10.7504-17.8259-2.97991
108alpha-tocotrienol-77.474-57.474-2.49916-24.6624-0.182445-10.3074-18.2958-2.49916
109methyl_behenate-77.4209-35.4209-3.09684-26.4776-0.218334-10.9382-12.1138-3.09684
110glyceryl_monopalmitate-77.4043-37.4043-3.3654-27.218-0.234208-11.1955-13.1526-3.22518
111Mulberroside_F-77.3688-45.3688-1.93422-22.6228-0.136573-9.35045-13.2659-1.88704
112regaloside_C-77.3423-45.3423-2.66698-25.1739-0.185753-10.3575-14.7583-2.34371
113tonkinochromane_H-77.3422-61.3422-2.20978-23.6443-0.162973-9.91553-18.753-2.14839
114indole_glycoside-77.3087-49.3087-2.34269-24.1022-0.16398-9.93305-15.3728-2.14746
1159_12-Octadecadienoic_acid__methyl_ester-77.2596-47.2596-3.67903-28.0035-0.262376-11.613-17.1297-3.67903
116cannabiscitrin-77.2453-53.2453-2.34077-24.0825-0.166344-9.9751-16.6001-2.1457
117methyl_arachidate-77.2062-39.2062-3.35679-27.1483-0.236433-11.2117-13.7862-3.35679
118(2S)-3-O-(9Z_12Z-octadecadienoyl)glyceryl-beta-D-galactopyranoside-77.1497-25.1497-2.14305-23.3651-0.149326-9.61467-7.61668-2.08513
119Bassianin-77.1442-57.1442-2.66015-25.1095-0.195084-10.5102-18.5997-2.66015
120(3R)-3-hydroxy-12-1(1R_4R_5S)-4-hydroxy-5-methyl-piperidin-1-yl]-dodecanoic_acid-3-O-beta-D-glucopyranoside-77.1439-37.1439-2.26894-23.8127-0.157243-9.78119-11.4655-2.26894
121dihexyl_7_7-oxydiheptanoate-77.1232-25.1232-2.48785-24.5507-0.174227-10.1196-7.99751-2.48785
1226-O-trans-p-coumaroyl-geniposidic_acid-77.0914-49.0914-2.08355-23.1351-0.148405-9.59004-14.7323-2.02872
123trans-N-caffeoyltyramine-77.028-61.028-3.50127-27.49-0.257347-11.5152-21.7798-3.2095
124beta_-cyclogeraniol_diglycoside-77.0272-49.0272-2.33416-24.0145-0.160968-9.84788-15.285-2.33416
125bulbocodin-77.0124-47.0124-1.83363-22.1553-0.136879-9.32866-13.5248-1.83363
126panaxytriol-76.9947-48.9947-3.84973-28.3651-0.276583-11.7919-18.0498-3.49976
1271-methyl-2-((4Z_7Z)-trideca-4_7-dienyl)quinolin-4(1H)-one-76.9746-56.9746-3.07898-26.3249-0.228081-11.0559-19.485-3.07898
1281-dehydro-[10]-gingerdione-76.9597-48.9597-3.07839-26.3198-0.222138-10.9576-16.744-3.07839
129Z-6_7-epoxyligustilide-SG2-76.945-44.945-2.19843-23.5229-0.150418-9.62099-13.7402-2.26309
130kosamol_Q-76.7659-52.7659-2.32624-23.933-0.168886-9.98413-16.4506-2.25782
131(3S)-3-O-beta-D-glucopyranosyloxy-3_4-dihydro-2_2_8-trimethyl-2H_6H-benzo[1_2-b5_4-b]dipyran-6-one-76.7547-50.7547-2.47596-24.4334-0.174271-10.0882-16.1568-2.25749
1329Z_17-octadecadiene-12_14-diyne-1_11_16-triol_1-acetate-76.7427-44.7427-3.19761-26.6052-0.230858-11.0783-15.5114-2.95164
1333_5-dihydroxy-1_7-diphenylheptane-76.7243-56.7243-3.65354-27.8095-0.269793-11.6672-20.5603-3.48747
134bis(7-hydroxyheptyl)_decanedioate-76.712-22.712-2.55707-24.6882-0.178148-10.1586-7.3094-2.47458
135tonkinochromane_F-76.6895-58.6895-2.07269-23.0145-0.151364-9.61977-17.6127-2.01814
136lucidumoside_A-76.6534-42.6534-2.07171-23.0037-0.145584-9.49276-12.8003-1.96547
137emodin-8-O-beta-D-glucopyranoside-76.5699-58.5699-2.47-24.3746-0.177093-10.126-18.6446-2.18771
1382_5-dihydroxyl_4-caffeoyl-76.5243-48.5243-1.96216-22.5655-0.143159-9.42915-14.3088-1.91311
139sec-O-beta-D-glucosylhamaudol-76.5239-48.5239-2.39137-24.1035-0.167656-9.93889-15.2841-2.1864
140delta-tocotrienol-76.4892-56.4892-2.63756-24.8963-0.192867-10.4109-18.3865-2.63756
141(3R)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene-76.4034-52.4034-2.93859-25.7902-0.214374-10.7762-17.6889-2.82975
142leachianone_g-76.3889-62.3889-2.93804-25.7853-0.214359-10.7746-21.0596-2.6341
143officinaruminane_B-76.3651-56.3651-2.5455-24.5766-0.190637-10.3594-18.14-2.5455
144beta-tocotrienol-76.3542-56.3542-2.54514-24.5731-0.185951-10.2728-18.1365-2.46304
145pipercide-76.3122-56.3122-2.93508-25.7594-0.214685-10.7728-19.0084-2.93508
146anomalamide-76.2993-54.2993-2.3121-23.7875-0.171647-9.99752-16.9287-2.2441
147hexacosane-76.296-30.296-2.93446-25.754-0.208066-10.6595-10.2265-2.93446
1482-octylcyclopropene-1-octanoate-76.2606-44.2606-3.46639-27.2161-0.247208-11.2864-15.7959-3.46639
149melissic_acid-76.2471-20.2471-2.38272-24.0163-0.168773-9.93688-6.37743-2.38272
150(3R_8S)-falcarindiol-76.2085-52.2085-4.01097-28.5596-0.292702-11.9347-19.5655-3.81042
151RosA-76.1317-54.1317-2.92814-25.6985-0.211889-10.7089-18.2723-2.81969
152clinopodic_acid_E-76.0958-50.0958-1.95117-22.4391-0.141856-9.36532-14.7722-1.95117
153trifolirhizin-6-malonate-76.0954-54.0954-1.95116-22.439-0.139004-9.3021-15.9516-1.90238
154Verbascoside-76.0729-36.0729-1.72893-21.5483-0.122185-8.90894-10.2179-1.85544
155acetoxy-[10]-gingerol-76.0511-42.0511-2.71611-25.0449-0.193752-10.3869-13.8481-2.71611
156malabaricone_C-76.0302-48.0302-2.92424-25.6642-0.212127-10.7034-16.2128-2.62173
157Moracin_P-76.0204-68.0204-3.16752-26.3548-0.232953-11.0419-23.5814-2.92386
158n-methylhigenamine-7-O-beta-D-glucopyranoside-75.9607-53.9607-2.37377-23.9261-0.169755-9.93117-16.9965-2.30184
1591-Methyl-2-undecyl-4(1H)-quinolone-75.9514-55.9514-3.30223-26.7071-0.242294-11.1808-19.6744-3.30223
160prim-O-beta-D-glucosylcimifugin-75.9232-41.9232-2.23304-23.4359-0.156073-9.65366-12.9408-2.05198
161Glucosinolates-75.9161-49.9161-2.53054-24.4321-0.16345-9.80282-16.0645-2.30049
1622-[(9Z_12Z)-heptadeca-9_12-dienyl]-6-hydroxybenzoic_acid-75.905-43.905-2.8113-25.3017-0.204309-10.5587-14.635-2.8113
163psoralidin-75.8911-67.8911-3.03564-25.9544-0.225646-10.9128-23.2184-2.91889
1641-methyl-2-((6Z_9Z)-pentadeca-6_9-dienyl)quinolin-4(1H)-one-75.8831-51.8831-2.81049-25.2944-0.207592-10.6129-17.2944-2.81049
165tetrapterol_I-75.8617-61.8617-2.61592-24.692-0.193291-10.3614-20.1352-2.61592
166Populoside-75.8612-47.8612-2.37066-23.8948-0.169177-9.91122-15.0753-2.23121
167Desmethylagrimonolide_6-O-beta-D-glucopyranoside-75.8286-51.8286-2.29784-23.6408-0.163976-9.80577-16.1584-2.10635
168tonkinochromane_E-75.8157-63.8157-2.04907-22.7523-0.149639-9.51016-19.1511-2.10599
1697-O-galloy1-D-sedoheptulose-75.7811-41.7811-3.03125-25.9168-0.209176-10.6303-14.2889-2.52604
170dichotomide_I-75.775-63.775-3.031-25.9147-0.223297-10.8637-21.8107-3.031
171glehlinoside_C-75.6649-39.6649-1.94013-22.3121-0.137196-9.22665-11.6964-1.84549
172tonkinochromane_A-75.6338-69.6338-2.22452-23.3465-0.164211-9.79365-21.4945-2.22452
17310-gingerdiol_(3R_5S)-75.6335-41.6335-3.02534-25.8663-0.214564-10.7069-14.2385-2.80124
174wenyujinoside-75.608-51.608-2.43897-24.0684-0.174852-9.99851-16.4285-2.36275
175Nonadecane-75.5934-43.5934-3.9786-28.3291-0.28153-11.7174-16.3369-3.9786
1761_3_5_6-tetrahydroxy-4-prenylxanthone-75.5575-59.5575-3.0223-25.8403-0.220713-10.8009-20.3684-2.79843
177osmanthuside_H-75.5567-45.5567-2.51856-24.3164-0.174732-9.99171-14.6615-2.43731
1781-o-octacosanoylgerol-75.509-11.509-2.1574-23.0839-0.151678-9.52738-3.51842-2.09747
179panaxyol-75.4738-53.4738-4.19299-28.7986-0.308861-12.0722-20.4041-3.9723
18010-O-acetylgeniposide-75.4234-51.4234-2.51411-24.2735-0.175241-9.98963-16.5496-2.21834
181benzyl-beta-primeveroside-75.4203-51.4203-2.69358-24.8372-0.187432-10.2158-16.9336-2.51401
182octacosanol-75.4043-21.4043-2.60015-24.5431-0.18358-10.1439-6.96684-2.60015
183bis(7-hydroxyheptyl)_heptadecane-dioate-75.3946-7.39461-2.03769-22.6259-0.14258-9.32351-2.21912-2.15413
184aurantiamide-75.3611-55.3611-2.51204-24.2535-0.187243-10.207-17.8169-2.431
1854-phenethyl-1_7-diphenyl_-1-heptene-3__5-dione-75.3278-55.3278-2.59751-24.5182-0.196947-10.3773-18.0085-2.59751
1862-undecyl-4(1H)-quinolone-75.3096-55.3096-3.42316-26.8767-0.2515-11.2567-19.739-3.42316
187gamma-tocotrienol-75.3053-55.3053-2.51018-24.2355-0.183396-10.1316-17.7989-2.4292
188Wedelolactone-75.2786-67.2786-3.27298-26.4705-0.239558-11.0726-23.6574-2.89533
189Pentacosane-75.2481-31.2481-3.00992-25.7345-0.213369-10.6506-10.6867-3.00992
190carthamoside_A2-75.1949-51.1949-3.41795-26.8358-0.240738-11.0826-18.2706-2.89211
191flavonoids-75.1734-57.1734-2.14781-22.9813-0.155824-9.58489-17.4785-2.03171
1923-hydroxy-glabrol-75.161-59.161-2.50537-24.189-0.184004-10.1299-19.0398-2.42455
193alpha-tocopherol-75.1021-49.1021-2.42265-23.9074-0.174376-9.94483-15.6307-2.42265
194[12]-gingerdione-75.095-41.095-2.7813-25.0317-0.199446-10.3996-13.6983-2.7813
195isoangustone_A-75.0658-57.0658-2.42148-23.8958-0.177688-10.0042-18.1658-2.27472
196majoroside-75.0508-55.0508-2.77966-25.0169-0.19325-10.2867-18.3503-2.50169
19710-gingerol-75.0403-43.0403-3.00161-25.6634-0.214106-10.6432-14.7196-2.88616
198cerotic_acid-74.9447-30.9447-2.88249-25.2978-0.203867-10.4619-10.4455-2.88249
199isoerysenegalensein_E-74.8649-54.8649-2.415-23.8318-0.177213-9.97739-17.4652-2.26863
200delta-tocopherol-74.8401-48.8401-2.58069-24.3595-0.185874-10.1351-15.8968-2.58069

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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