Protein sequence
Chain V:
EVVKFMDVXQRSXCHPIETLVDIFQEXPDEIEXIFKPSCVPLMRCGGCCNDEGLECVPTEESNITMQIMRIKPHQGQHIGEMSFLQHNKCECRPKK

Chain W:
EVVKFMDVXQRSXCHPIETLVDIFQEXPDEIEXIFKPSCVPLMRCGGCCNDEGLECVPTEESNITMQIMRIKPHQGQHIGEMSFLQHNKCECRPKK

Chain X:
PELSLKGTQHIMQAGQTLHLQCRGEAAHKWSLPEMVSKESERLSIGKQFCSTLTLNTAQANHTGFXSCKXLAVPTSKTESAIXIFISDTGRPFVEMXSEIPEIIHMTEGRELVIPCRVTSPNITVTLKKFPLDTLIPDGKRIIWDSRKGFIISNATXKEIGLLTCEATVNGHLXKTNXLTHRQTNTIIDVQISTPRPVKLLRGHTLVLNCTATTPLNTRVQMTWSXPDEKNKRASVRRRIDQSHANIFXSVLTIDKMQNKDKGLXTCRVRSGPSFKSVNTSVHIXDKAFITVKHRKQQVLETVAGKRSXRLSMKVKAFPSPEVVWLKDGLPATEKSARXLTRGXSLIIKDVTEEDAGNXTILLSIKQSNVFKNLTATLIVNVKPQIXEKAVSSFPDPALXPLGSRQILTCTAXGIPQPTIKWFWHPCNEESFILDADSNMGNRIESITQRMAIIEGKNKMASTLVVADSRISGIXICIASNKVGTVGRNISFXITDVPNGFHVNLEKMPTEGEDLKLSCTVNKFLXRDVTWILLRTVNNRTMHXSISKQKMAITKEHSITLNLTIMNVSLQDSGTXACRARNVXTGEEILQKKEIT

Chain Y:
DPELSLKGTQHIMQAGQTLHLQCRGEAAHKWSLPEMVSKESERLSIGKQFCSTLTLNTAQANHTGFXSCKXLAVPTSTESAIXIFISDTGRPFVEMXSEIPEIIHMTEGRELVIPCRVTSPNITVTLKKFPLDTLIPDGKRIIWDSRKGFIISNATXKEIGLLTCEATVNGHLXKTNXLTHRQTNTIIDVQISTPRPVKLLRGHTLVLNCTATTPLNTRVQMTWSXPDEKNKRASVRRRIDQSHANIFXSVLTIDKMQNKDKGLXTCRVRSGPSFKSVNTSVHIXDKAFITVKHRKQQVLETVAGKRSXRLSMKVKAFPSPEVVWLKDGLPATEKSARXLTRGXSLIIKDVTEEDAGNXTILLSIKQSNVFKNLTATLIVNVKPQIXEKAVSSFPDPALXPLGSRQILTCTAXGIPQPTIKWFWHPCNHEESFILDADSNMGNRIESITQRMAIIEGKNKMASTLVVADSRISGIXICIASNKVGTVGRNISFXITDVPNGFHVNLEKMPTEGEDLKLSCTVNKFLXRDVTWILLRTVNNRTMHXSISKQKMAITKEHSITLNLTIMNVSLQDSGTXACRARNVXTGEEILQKKEIT

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.8417-13.7003-9.70025-0.91335-5.55518-0.0664448-2.31903-3.93326-0.91335
12-hydroxy-6-(12-phenyldodecyl)benzoic_acid-85.0094-55.0094-3.03605-27.995-0.222821-11.721-18.1155-2.93136
2(3R)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptanes-83.1299-57.1299-3.1973-28.0608-0.231936-11.7029-19.2844-2.86655
3glyceryl_monopalmitate-82.8148-42.8148-3.60064-29.1205-0.250579-11.9781-15.0551-3.31259
4(3S)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol-81.812-57.812-3.55704-28.7679-0.258586-12.0064-20.3287-3.14662
5(3R)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-81.7608-59.7608-3.55482-28.7499-0.260082-12.0245-21.0139-3.14464
69-hydroxy-(10E_12E)-octadecadienoic_acid-80.503-50.503-3.83347-29.1791-0.272496-12.0873-18.3053-3.83347
7(3R)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol-80.1398-56.1398-3.48434-28.1799-0.253301-11.761-19.7407-3.0823
8Ethyl_linoleate-80.1031-48.1031-3.64105-28.5874-0.259664-11.8551-17.1672-3.64105
9meso-hannokinol-80.0852-56.0852-3.48196-28.1607-0.253128-11.753-19.7214-3.20341
10panaxydol_chlorohydrine-80.0819-54.0819-4.0041-29.5024-0.2698-12.0052-19.9239-3.81342
11(3S)-1_7-Bis(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-80.0537-60.0537-3.6388-28.5698-0.268307-11.9802-21.4321-3.48059
12octadeca-1_9-dien-4_6-diyn-3_8_18-triol-80.0174-50.0174-3.81035-29.0031-0.275553-12.0835-18.1293-3.47902
1313-hydroxy-(9E_11E)-octadecadienoic_acid-79.341-49.341-3.77814-28.7579-0.268563-11.9128-17.8841-3.77814
149S__12S__13S-trihydroxy-10E-octadecenoic_acid-79.1802-43.1802-3.44262-27.8424-0.240345-11.4645-15.1836-3.16721
15tetrahydrodemethoxycurcumin-79.1745-57.1745-3.16698-27.0773-0.23125-11.3175-19.5534-3.04517
16(3S)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-79.1103-57.1103-3.43958-27.8179-0.251651-11.6347-20.0819-3.29626
17(3R)-1-(3_4-Dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol-79.0789-59.0789-3.5945-28.2219-0.26504-11.8343-21.0843-3.16316
18(3S)-1-(3_4-Dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol-78.9993-58.9993-3.59088-28.1935-0.264773-11.8224-21.0558-3.43475
195_6_9-trihydroxy-octadec-7-enoic_acid-78.9876-42.9876-3.43424-27.7747-0.23976-11.4366-15.1159-3.43424
20(z)-13-octadecenal-78.7503-48.7503-4.14475-29.5122-0.295552-12.2381-18.2695-4.14475
211_7-bis(4-hydroxyphenyl)-3-heptanone-78.701-58.701-3.57732-28.087-0.263774-11.7778-20.9494-3.27921
22linolenic_acid-78.4709-52.4709-3.92355-28.9089-0.282868-12.0319-19.3305-3.92355
23(3R)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene-78.1614-54.1614-3.00621-26.3836-0.219307-11.0242-18.2823-2.89487
24nonadecanoic_acid-78.1207-44.1207-3.72003-28.3156-0.262603-11.7025-15.992-3.72003
257-(3_4-dihydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-4-en-3-heptanone-77.7797-55.7797-3.11119-26.6003-0.227176-11.1181-19.0764-2.88073
26hexadecanoic_acid-77.7378-49.7378-4.31877-29.6625-0.304367-12.2524-18.9785-4.31877
279_17-octadecadienal-77.7246-47.7246-4.09077-29.1278-0.293926-12.1093-17.8851-4.09077
28(E)-1_7-Bis(4-hydroxyphenyl)-6-hepten-3-one-77.4956-59.4956-3.52253-27.6568-0.2615-11.6236-21.2329-3.22898
29(s)-trans-nerolidol-77.3994-61.3994-4.83747-30.716-0.348085-12.7758-24.3664-4.55291
30(3R)-3-hydroxy-12-[(1R_4R_5S)-4-hydroxy-5-methyl-piperidin-1-yl]-dodecanoic_acid-77.3366-49.3366-3.36246-27.1942-0.235451-11.2087-17.3484-3.09346
31octadecanoic_acid-77.1997-45.1997-3.85998-28.4406-0.272348-11.7522-16.6517-3.85998
322-eicosenoic_acid-77.12-43.12-3.50545-27.5228-0.249179-11.4011-15.3888-3.50545
332-(3_4-dihydroxyphenyl)_ethyl-O-beta-D-glucopyranosidel-77.0584-55.0584-3.50266-27.5008-0.243625-11.3098-19.6494-3.08234
34(+)-hannokinol-76.8344-52.8344-3.34063-27.0176-0.242853-11.2759-18.5784-2.95517
351-methyl-2-tridecylquinolin-4(1H)-one-76.7379-52.7379-3.06952-26.244-0.224695-10.9784-18.0361-3.06952
369-octadecenoic_acid-76.711-46.711-3.83555-28.2606-0.272562-11.7056-17.2085-3.83555
37(3R)-3-hydroxy-12-[(1R_4S_5S)-4-hydroxy-5-methyl-piperidin-1-yl]-dodecanoic_acid-76.6752-48.6752-3.33371-26.9616-0.233437-11.1129-17.1159-3.06701
38methyl_behenate-76.6063-34.6063-3.06425-26.199-0.216037-10.8231-11.8352-3.06425
39Heneicosane-76.5095-40.5095-3.64331-27.7316-0.257988-11.473-14.6831-3.64331
40palmitoleic_acid-76.4937-50.4937-4.24965-29.1878-0.301879-12.0882-19.2669-4.24965
41cis-oleic_acid-76.3601-46.3601-3.81801-28.1313-0.271316-11.6521-17.0792-3.81801
42hexahydrocurcumin-76.2978-50.2978-2.82585-25.4326-0.203777-10.5859-16.7659-2.63096
438-hydroxy-1-methoxy-(Z)-9-heptadecene-4_6-diyn-3-one-76.2902-50.2902-3.63287-27.6521-0.262718-11.5206-18.2282-3.63287
44beta-sinensal-76.1629-60.1629-4.76018-30.2253-0.34885-12.6486-23.8757-4.76018
45(3S)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene-76.0356-52.0356-2.92444-25.666-0.213342-10.7243-17.5648-2.62192
46tetrahydrobisdemethoxycurcumin-76.0318-56.0318-3.30573-26.7354-0.243419-11.2059-19.7027-2.9243
47(4E)-7-(4-hydroxyphenyl)-1-phenylhept-4-en-3-one-75.9625-59.9625-3.61726-27.5334-0.270956-11.6064-21.734-3.45284
48L-(-)-alpha-monopalmitin-75.9572-35.9572-3.30248-26.7091-0.229829-10.9862-12.6438-3.03829
492-octylcyclopropene-1-octanoate-75.7396-43.7396-3.44271-27.0302-0.245519-11.2093-15.6099-3.44271
502-undecyl-4(1H)-quinolone-75.7317-55.7317-3.44235-27.0273-0.252909-11.3198-19.8897-3.44235
51methyl_linolenate-75.7096-47.7096-3.60522-27.4417-0.258884-11.4061-17.2928-3.60522
52panaxyol-75.4685-53.4685-4.19269-28.7966-0.308839-12.0713-20.402-3.97203
531-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-3-heptanone-75.4298-53.4298-3.14291-26.1501-0.229695-10.9332-18.5231-3.01719
54(+)-8-hydroxyhexadecanoic_acid-75.4259-45.4259-3.96979-28.2663-0.277906-11.6497-17.0236-3.96979
551-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-(4E)-4-hepten-3-one-75.4105-55.4105-3.14211-26.1434-0.231054-10.9528-19.2098-3.01642
56(5R)-5-hydroxy-1-(4-hydroxyphenyl)-_7-(4-hydroxy-3-methoxyphenyl)-3-heptanone-75.3779-51.3779-3.01511-25.7789-0.218872-10.7537-17.571-2.89915
57(5S)-5-hydroxy-7-(3__4-dihydroxyphenyl)-l-phenyl-3-heptanone-75.2617-53.2617-3.27225-26.4646-0.239408-11.0687-18.7286-3.13591
58cis-4-hexadecenoic_acid-75.2534-49.2534-4.18075-28.7146-0.296984-11.8922-18.7937-4.18075
59(5S)-7-(4-hydroxy-phenyl)-5-methoxy-1-phenylheptan-3-one-75.1499-55.1499-3.26739-26.4252-0.240563-11.0755-19.3926-3.13125
605-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(3_4-dihy-droxyphenyl)heptan-3-one-75.0584-49.0584-2.88686-25.3362-0.208269-10.5473-16.5598-2.58822
619_12-Octadecadienoic_acid-75.017-47.017-3.75085-27.6365-0.268467-11.4746-17.3212-3.75085
62farnesol-74.9538-58.9538-4.68461-29.7454-0.337086-12.3721-23.3958-4.40905
639_10-methylene_octadecanoate-74.9518-42.9518-3.4069-26.749-0.241388-11.0686-15.3288-3.4069
6411(S)_16(R)-dihydroxy-octadeca-9Z_17-dien-12_14-diyn-1-yl_acetate-74.9443-42.9443-3.12268-25.9817-0.225448-10.8187-14.888-2.99777
652-[(Z)-heptadec-I1-enyl]-6-hydroxybenzoic_acid-74.7655-40.7655-2.76909-24.9218-0.200156-10.3814-13.5885-2.76909
66(5R)-5-hydroxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-heptanone-74.5015-48.5015-2.86544-25.1482-0.206724-10.469-16.3718-2.56902
67piperrolein_B-74.5006-58.5006-2.98002-25.4788-0.216917-10.6383-20.0069-2.98002
68(3R)-1_7-Bis(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-74.4953-54.4953-3.38615-26.5861-0.249678-11.1484-19.4484-3.23893
6913-octadecenoic_acid-74.4713-44.4713-3.72357-27.4355-0.264605-11.3638-16.3834-3.72357
70panaxynol-74.4698-50.4698-4.13721-28.4155-0.302258-11.879-19.2578-3.91946
71glucoside_salidroside-74.4425-54.4425-3.54488-26.9824-0.247894-11.1165-19.7332-3.10177
72trans-N-caffeoyltyramine-74.3733-58.3733-3.3806-26.5426-0.248478-11.1184-20.8324-3.09889
73heptadecanoic_acid-74.2899-44.2899-3.91-27.8406-0.275726-11.5022-16.5979-3.91
741-O-caffeoylglycerol-74.2585-54.2585-4.12547-28.3349-0.292089-11.722-20.7035-3.53612
75tetrahydrocurcumin-74.226-50.226-2.74911-24.742-0.199317-10.317-16.742-2.55952
76cuneataside_C-74.169-42.169-2.39255-23.6103-0.165403-9.69013-13.4237-1.95182
77(7-hydroxyheptyl)_octanedioate-74.1513-42.1513-3.70757-27.3176-0.258038-11.2367-15.5287-3.53101
78(3R_5R)-1-(4-hydroxyphenyl)-7-phenyl-3_5-heptanediol-74.1299-52.1299-3.36954-26.4557-0.246785-11.0688-18.6043-3.08874
79(8E)-1_8-hepatadecadiene-4_6-diyene-3_10-diol-74.1214-48.1214-3.90113-27.7775-0.282499-11.578-18.0338-3.70607
80methyl_dihydrosterculate-73.946-41.946-3.36118-26.3901-0.238148-10.9201-14.9698-3.36118
815-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-3-heptanone-73.9339-49.9339-2.95736-25.2851-0.21468-10.5477-17.0772-2.73829
828Z-decaene-4_6-diyne-1-O-beta_-D-glucopyranoside-73.7635-51.7635-3.35289-26.3249-0.237689-10.8951-18.4735-3.07348
8311-hydroxy-(9Z)-octadecenoic_acid-73.6748-41.6748-3.50832-26.7042-0.247693-11.037-15.1054-3.50832
84[Z_Z]9_12-Octadecadienoic_acid__methyl_ester-73.67-43.67-3.5081-26.7025-0.250185-11.0734-15.8286-3.5081
8511-hexadecenoic_acid-73.5869-47.5869-4.08816-28.0787-0.290408-11.6288-18.1578-4.08816
863_7_11_15-tetramethyl-2-hexadecen-1-ol-73.5863-45.5863-3.50411-26.6721-0.248167-11.0352-16.5232-3.50411
87falcarinol-73.5664-51.5664-4.08702-28.0708-0.301055-11.7671-19.6763-3.87192
88(Z_Z)-9_12-octadecadienoic_acid-73.5595-45.5595-3.67797-27.0995-0.26325-11.2516-16.7842-3.67797
89(5R)-7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-1-phenylheptan-3-one-73.5164-51.5164-2.94066-25.1423-0.214698-10.5083-17.6184-2.94066
90dihydro-N-caffeoyltyramine-73.4778-57.4778-3.3399-26.223-0.243843-10.9599-20.5128-3.06157
912-[(6Z.9Z_12Z)-heptadeca-6_9_12-trienyI]-6-hydroxybenzoic_acid-73.475-43.475-2.72129-24.4917-0.198848-10.2392-14.4917-2.62411
92heneicosanoic_acid-73.45-35.45-3.19348-25.8275-0.225627-10.6772-12.4654-3.19348
93panaxytriol-73.3772-45.3772-3.66886-27.0324-0.263588-11.2378-16.7171-3.33533
941-hexadecanol-73.3724-43.3724-4.31602-28.5353-0.302652-11.7671-16.868-4.07625
952-phenylethyl_beta-D-glucopyranoside-73.3721-55.3721-3.66861-27.0305-0.25808-11.1585-20.3993-3.3351
96broussonin_A-73.222-59.222-3.85379-27.4404-0.283472-11.4973-22.1938-3.6611
97trans-1(3-methoxy-4-hydroxyphenyl)-7-phenyl-5-ol-4_6-dien-3-heptanone-73.1626-51.1626-3.04844-25.3641-0.222791-10.6045-17.7371-2.92651
98methyl_pentadecanoate-73.1157-45.1157-4.06198-27.8989-0.285145-11.5088-17.2149-4.06198
997-[(E)-7-hydroxy-3_7-dimethylocta-2_5-dienyloxy]-coumarin-73.0585-59.0585-3.17646-25.6898-0.2324-10.7446-20.767-3.0441
1001_3-cyclopent-2-enyltridec-4-enoic_acid-73.0458-49.0458-3.65229-26.9103-0.263312-11.2001-18.0686-3.65229
1016-dehydro-[6]-gingerol-73.0442-51.0442-3.47829-26.4756-0.249842-11.0056-18.5015-3.17583
1027-O-galloy1-D-sedoheptulose-73.0209-39.0209-2.92084-24.9728-0.201557-10.2431-13.345-2.60789
103(E)-5-octadecene-72.9723-44.9723-4.05402-27.8441-0.289036-11.5458-17.1601-4.05402
104n-butyl-beta-D-fructopyranosid-72.97-54.97-4.56062-28.9581-0.308855-11.8036-21.8148-4.29235
1051-Methyl-2-undecyl-4(1H)-quinolone-72.9345-52.9345-3.17106-25.6462-0.23267-10.7366-18.6136-3.17106
106osmanthuside_H-72.8779-42.8779-2.42926-23.4543-0.168537-9.63746-13.7994-2.02439
107Ethyl_palmitate-72.8255-40.8255-3.64127-26.8291-0.256006-11.0732-15.0402-3.64127
108[E]-2-tridecen-1-ol-72.8022-50.8022-5.20016-30.2066-0.367061-12.4837-21.0785-4.85348
109(Z)-7_11-dimethyl-3-methylene-1_6_10-dodecatriene-72.7356-58.7356-4.84904-29.4928-0.355951-12.3489-23.8161-4.84904
110phenethyl_alcohol_xylopyranosyl(1-6)glucopyranoside-72.7075-46.7075-2.50716-23.6654-0.176275-9.7675-15.2027-2.13846
1113_6-epoxy-1-(4-hydroxy-3-methoxyphenyl)-3_5-decadiene-72.6596-56.6596-3.63298-26.768-0.264847-11.1822-20.8736-3.45998
112methyl_arachidate-72.6573-34.6573-3.15901-25.5488-0.222503-10.5511-12.1867-3.15901
1131-(4-hydroxyphenyl)-7-(3__4-dihydroxyphenyl)-1__6-heptadiene-3__5-dione-72.486-54.486-3.02025-25.1295-0.223503-10.5503-18.8893-2.78792
114heptadeca-1-ene-9_10-epoxy-4_6-diyne-3_8-diol-72.4799-48.4799-3.81473-27.1623-0.276243-11.3216-18.1682-3.81473
115n-isobutyl-2E_4E-dodecadienamide-72.4583-52.4583-4.02546-27.648-0.288217-11.4806-20.0166-3.8136
1167_12_13-trihydroxybisabola-3_10-diene-72.4376-54.4376-4.02431-27.6401-0.284786-11.4327-20.7718-3.8125
117trans-sulfuric_acid_allyl_ester_3-allylsulfanyl-allyl_ester-72.436-54.436-4.82906-29.3713-0.289371-11.4936-22.0727-4.82906
118trans-sulfurous_acid_allyl_ester_3-allylsufanyl-allyl_ester-72.4184-54.4184-5.17274-30.0473-0.309055-11.7466-22.5789-5.17274
1192-phenylethyl-6-D-glucopyranosid-72.3667-54.3667-3.61833-26.6601-0.254543-11.0056-20.0289-3.28939
120ethyl_alpha-D-fructofuranoside-72.3054-56.3054-5.16467-30.0005-0.347275-12.1994-23.3619-4.51909
121(5R)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one-72.2541-50.2541-3.01059-25.0491-0.220024-10.4729-17.4221-2.89016
122(E)-7_11-dimethyl-3-methylene-1_6_10-dodecatriene-72.2325-58.2325-4.8155-29.2888-0.353488-12.2635-23.6121-4.8155
1231-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3_5-heptanediol-72.2266-48.2266-3.00944-25.0396-0.218598-10.4475-16.7192-3.00944
1245-hydroxy-1_7-bis(4-hydroxyphenyl)-4_6-heptadiene-3-one-72.152-54.152-3.13704-25.3711-0.232498-10.6571-19.0417-3.00633
125octadecane-72.152-42.152-4.00844-27.5311-0.283523-11.3857-16.084-4.00844
1261-(4-hydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-one-72.1374-56.1374-3.43511-26.1469-0.257312-11.022-20.3476-3.27897
1272_6-dimethyl-2_7-octadiene-1_6-diol-72.1314-58.1314-6.01095-31.5063-0.423694-13.0147-25.3912-5.15224
128PQ-2-72.1289-48.1289-3.60644-26.5725-0.260994-11.0735-17.7308-3.43471
1291-pentadecanol-72.1287-44.1287-4.50804-28.6243-0.315792-11.7997-17.5125-4.24287
130Eicosane-72.1262-38.1262-3.60631-26.5715-0.255282-10.9918-14.0458-3.60631
131(Z)-1-methyl-2-(tridec-8-enyl)quinolin-4(1H)-one-72.0728-50.0728-2.88291-24.6486-0.212289-10.3313-17.1247-2.88291
132bis(7-hydroxyheptyl)_decanedioate-71.9282-17.9282-2.39761-23.1486-0.167039-9.52515-5.76984-2.24776
1331-dehydro-[8]-gingerdione-71.8631-47.8631-3.12448-25.2695-0.225702-10.524-16.8303-2.9943
1345-(alpha-D-glucopyranosyloxymethyl)-2-furancarboxaldehyde-71.8492-53.8492-3.59246-26.4695-0.249262-10.8768-19.8382-3.26587
1352_5-Dihydroxy-3-[(10Z)-pentadec-10-en-1-yl]cyclohexa-2_5-diene-1_4-dione-71.8463-41.8463-2.87385-24.5711-0.206179-10.2098-14.3112-2.76332
136(E)-[10]-shogaol-71.8285-43.8285-2.99285-24.9016-0.216048-10.3685-15.1945-2.87314
137retrofracamide_C-71.8006-53.8006-2.99169-24.8919-0.217957-10.3962-18.6516-2.99169
1381_7-bis(3_4-dihydroxyphenyl)hepta-4E_6E-dien-3-one-71.7804-51.7804-2.99085-24.8849-0.21996-10.426-17.9512-2.65853
139alpha-bisabolol-71.7624-61.7624-4.48515-28.4789-0.322734-11.8453-24.5104-4.48515
140(3R_8S)-falcarindiol-71.7609-47.7609-3.77689-26.8928-0.27562-11.2382-17.8987-3.77689
1414-coumaroyltyramine_(CT)-71.7587-57.7587-3.41708-26.0097-0.253282-10.9257-20.9352-3.26176
142Nonadecane-71.7425-39.7425-3.77592-26.886-0.267188-11.1205-14.8938-3.77592
143rhizobialide-71.6326-45.6326-3.41107-25.9639-0.241646-10.7432-16.54-3.41107
144(4E)-7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one-71.6293-53.6293-3.11432-25.1873-0.230783-10.5794-18.8579-2.98456
1458-gingerdiol_(3R_5S)-71.5466-41.5466-3.11072-25.1582-0.220519-10.4122-14.6092-2.98111
146malabaricone_C-71.4903-43.4903-2.74963-24.1318-0.199461-10.0643-14.6803-2.46518
1476-(10??Zheptadecenyl)-salicylic_acids-71.439-37.439-2.64589-23.813-0.191251-9.91953-12.4797-2.55139
148(3S)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptanes-71.4174-45.4174-2.74682-24.1072-0.199257-10.0541-15.3308-2.55062
149methyl_stearate-71.2599-37.2599-3.39333-25.8289-0.238732-10.6627-13.5052-3.39333
1505-methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone-71.2229-51.2229-3.09665-25.0444-0.227992-10.4967-18.0117-2.96762
151Demethoxycurcumin-71.1978-53.1978-2.84791-24.3493-0.21043-10.2176-18.1934-2.63696
1521-(4-hydroxy-3-methoxy-phenyl)-7-phenyl-5-hydroxy-4__6-heptadiene-3-one-71.1885-53.1885-2.96619-24.6797-0.219474-10.361-18.4394-2.84754
1531_7-diphenyl-5-heptene-3-one-71.1344-57.1344-3.55672-26.2061-0.269092-11.0837-21.0485-3.55672
1543_5-dihydroxy-1_7-diphenylheptane-71.0024-51.0024-3.38107-25.7356-0.249673-10.7971-18.4864-3.38107
1558-hydroxy-(9E)-octadecenoic_acid-70.9759-38.9759-3.3798-25.7259-0.238619-10.6327-14.1272-3.3798
156Tetracosane-70.9749-28.9749-2.95729-24.6056-0.209588-10.1826-10.0451-2.95729
157methoxy-[6]-gingerol-70.962-46.962-3.22555-25.3251-0.230095-10.5031-16.7599-3.08531
1585-trihydroxybibenzyl-70.9233-58.9233-4.17196-27.5829-0.308025-11.5715-22.9159-3.73281
159Yakuchinone_A-70.9193-50.9193-3.08345-24.9376-0.22702-10.452-17.905-3.08345
160Desmethylagrimonolide-70.9102-58.9102-3.22319-25.3066-0.236133-10.5891-21.0241-2.95459
161trans-alpha-bergamotol-70.8674-60.8674-4.42921-28.1237-0.321625-11.7331-24.1552-4.16867
162(2E_4E_8Z_10E)-N-(2-methylpropyl)dodeca-2_4_8_10-tetraenamide-70.8537-54.8537-3.93632-27.0358-0.286428-11.287-20.9306-3.72914
1636-(8??Z-pentadecenyl)-salicylic_acids-70.8377-40.8377-2.83351-24.2262-0.205039-10.0954-13.9663-2.72453
1649_12_15-octadecatrienal-70.8276-44.8276-3.72777-26.5431-0.269902-11.0629-16.7994-3.72777
1651_7-diphenyl-5-methoxy-3-heptanone-70.732-52.732-3.21509-25.2431-0.238644-10.6087-18.8192-3.21509
1661_5-Dihydroxy-1_7-bis(4-hydroxyphenyl)-4_6-heptadien-3-one-70.6868-50.6868-2.94528-24.5057-0.216609-10.2672-17.5721-2.71872
1671-(2_4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)_1-propanone-70.6788-54.6788-3.53394-26.0383-0.257706-10.8785-20.1438-3.21267
168(4E_6E)-1_7-bis(4-hydroxyphenyl)-4-70.6743-54.6743-3.21247-25.2224-0.240116-10.6246-19.5123-3.07279
1696_7-methylene_octadecanoate-70.6718-40.6718-3.36533-25.6157-0.239185-10.6107-14.7419-3.36533
17010-nonadecanone-70.6715-38.6715-3.53358-26.0356-0.25017-10.7706-14.2467-3.53358
1711_7-diphenyl-3_5-heptadione-70.6435-54.6435-3.36398-25.6055-0.251983-10.7937-19.8061-3.36398
172[8]-gingerdiol-70.6368-40.6368-3.07117-24.8383-0.217715-10.2798-14.2893-2.7168
173(E_E)-_alpha-farnesene-70.616-58.616-4.70773-28.6334-0.345578-11.989-23.7676-4.70773
1746-hydroxy-[10]-shogaol-70.6062-40.6062-2.82425-24.147-0.20262-10.0336-13.8871-2.82425
17510-hydroxy-(8E)-octadecenoic_acid-70.5989-38.5989-3.36185-25.5893-0.237352-10.5762-13.9905-3.36185
176Yakuchinone_B-70.5251-52.5251-3.06631-24.799-0.227225-10.4163-18.4696-3.06631
177tristin-70.524-56.524-3.71179-26.4293-0.270956-11.0456-21.1827-3.35829
1783-(3__4-dihydroxyphenyl)-2-hydroxypropanoate-70.5187-54.5187-4.14816-27.4255-0.293525-11.3436-21.2029-3.71151
1799-hydroxy-(10E)-octadecenoic_acid-70.5157-38.5157-3.35789-25.5591-0.237072-10.5637-13.9604-3.35789
180(2S_3R)-13-hydroxyneosandalnol-70.5149-54.5149-3.91749-26.9065-0.277227-11.1292-20.8013-3.35785
181denudaquinol-70.513-50.513-3.06578-24.7947-0.221462-10.3263-17.7621-2.93804
1822-Pentadecanone_6_10_14-trimethyl-70.4887-46.4887-3.70993-26.4161-0.262559-10.9267-17.4219-3.70993
183bis(4-hydroxybenzyl)_ether-70.4237-58.4237-4.14257-27.3886-0.305855-11.4899-22.7216-3.70651
184methyl_hexadecanoate-70.3466-40.3466-3.70245-26.3628-0.260117-10.8781-15.1202-3.70245
185hydroxyl-alpha-sanshool-70.2723-52.2723-3.69854-26.335-0.26682-10.963-19.5894-3.51362
1862-nonyl-4(1H)-quinolone-70.2298-54.2298-3.51149-25.8729-0.258778-10.8474-19.9784-3.51149
187arachidic_acid-70.2144-34.2144-3.19156-25.0583-0.225399-10.3578-12.2105-3.19156
188tricosane-70.2061-30.2061-3.05244-24.6869-0.216276-10.2153-10.6215-3.05244
189salvianic_acid_C-70.2015-44.2015-2.60005-23.4005-0.186055-9.71504-14.7338-2.34005
1901-methyl-2-((4Z_7Z)-trideca-4_7-dienyl)quinolin-4(1H)-one-70.1969-50.1969-2.80788-24.007-0.207998-10.0824-17.1671-2.80788
191(4E)-1_7-diphenylhept-4-en-3-one-70.1917-56.1917-3.50959-25.8588-0.265526-10.9369-20.7012-3.50959
1922_6_11-timethyl-dodecane-70.1913-52.1913-4.67942-28.4612-0.330458-11.7642-21.1625-4.67942
193(2R_3R)-13-hydroxysandalnol-70.1464-54.1464-3.89702-26.7659-0.275778-11.0711-20.6607-3.50732
194Docosane-70.1263-32.1263-3.18756-25.0269-0.225786-10.3551-11.4653-3.18756
1953_6-epoxy-1-(4-hydroxy-3-methoxyphenyl)-3_5-dodecadiene-70.122-50.122-3.18736-25.0253-0.231886-10.4471-17.8877-3.04878
1969_12-Octadecadienoic_acid__methyl_ester-70.0285-40.0285-3.33469-25.3825-0.237819-10.526-14.5087-3.33469
197dehydropipernonaline-69.9896-57.9896-2.79958-23.9361-0.206203-10.0335-19.8321-2.79958
198plantagoguanidinic_acid-69.9243-59.9243-4.37027-27.7495-0.311767-11.5088-23.781-3.68023
199geranylacetone-69.9136-57.9136-4.99383-29.0081-0.359812-12.0707-24.0291-4.99383
200n-butyl-alpha-d-mannopyranside-69.9104-51.9104-4.3694-27.744-0.295905-11.3087-20.6007-3.88391

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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