Protein sequence
Chain A:
AHHPVRDVIVIGSGPAGXTAALXAARAQLAPLVFEGTSFGGALMTTTDVENXPGFRNGITGPELMDEMREQALRFGADLRMEDVESVSLHGPLKSVVTADGQTHRARAVILAMGAAARXLQVPGEQELLGRGVSSCATCDGFFFRDQDIAVIGGGDSAMEEATFLTRFARSVTLVHRRDEFRASKIMLDRARNNDKIRFLTNHTVVAVDGDTTVTGLRVRDTNTGAETTLPVTGVFVAIGHEPRSGLVREAIDVDPDGXVLVQGRTTSTSLPGVFAAGDLVDRTXRQAVTAAGSGCAAAIDAERWLAEHAATG

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
1shancigusin_A-92.0623-68.0623-2.78977-28.7019-0.208056-12.0813-21.2195-2.63035
2Moralbanone-89.6211-63.6211-2.48947-27.142-0.182671-11.3631-19.2679-2.42219
32_6-bis(4-hydroxy-benzyl)-3_3_5-trihydroxybibenzyl-89.5381-65.5381-2.71327-27.9149-0.202351-11.7501-20.4325-2.55823
4andrographiside-89.4043-65.4043-2.48345-27.0764-0.17442-11.1713-19.8079-2.23511
5bulbocodin_D-87.6547-63.6547-2.57808-27.0572-0.192009-11.3839-19.6489-2.43485
6meso-hannokinol-87.4886-63.4886-3.80385-30.764-0.276529-12.8395-22.3247-3.36495
7shancigusin_B-86.8517-64.8517-2.71412-27.3566-0.203644-11.5383-20.427-2.63187
8gallocatechin_gallate-86.8139-62.8139-2.63073-27.0656-0.1894-11.2595-19.5833-2.34632
9(4-hydroxyphenyl)-ethyl-6-O-(E)-caffeoyl-beta-D-glucopyranoside-85.7849-55.7849-2.59954-26.7448-0.185506-11.0933-17.3918-2.31851
10squalene-85.471-55.471-2.84903-27.5071-0.208111-11.4986-17.8522-2.84903
11orchioside_B-85.4124-61.4124-2.58825-26.6287-0.1847-11.0451-19.1463-2.37257
12kukoamine_A-84.8392-38.8392-2.23261-25.2349-0.159876-10.4791-11.5525-2.17536
13cordyceamides_B-84.5813-58.5813-2.41661-25.8574-0.1775-10.8289-17.9089-2.28598
14gamma-tocotrienol-84.3835-64.3835-2.81278-27.1571-0.205505-11.353-20.7205-2.72205
158-geranylapigenin-84.3792-66.3792-2.81264-27.1557-0.207596-11.391-21.3628-2.81264
16kuwanon_E-84.0997-64.0997-2.71289-26.7716-0.198127-11.1904-20.405-2.54848
17tonkinochromane_G-83.8639-61.8639-2.39611-25.6381-0.175967-10.7365-18.9125-2.26659
18n-octacosanoic_acid-82.7004-30.7004-2.75668-26.6154-0.195177-11.0107-9.88029-2.75668
19kukoamine_B-82.6222-36.6222-2.17427-24.5755-0.155698-10.2053-10.893-2.01517
201-O-3-O-beta-D-galactopyranosyl_glycerol-82.3495-34.3495-2.28749-24.9398-0.160644-10.2895-10.4029-2.28749
21shancigusin_C-82.3281-64.3281-3.29312-28.1558-0.244755-11.8379-21.9999-2.94029
22rosmarinic_acid_ethyl_ester-81.8828-55.8828-2.92439-26.9654-0.210843-11.2231-18.4031-2.82354
23ent-2beta_15_16_19-Tetrahydroxy-pimar-8(14)-en-19-O-beta-glucopyranoside-81.8279-55.8279-2.33794-25.0156-0.163456-10.3055-17.0672-2.15336
247_8_10-nonacosanetriol-81.8078-23.8078-2.55649-25.7678-0.179101-10.6226-7.49899-2.47902
25bulbocodin-81.639-51.639-1.94379-23.4863-0.145102-9.88909-14.8558-1.85543
267_9_10-nonacosanetriol-81.3693-23.3693-2.54279-25.6297-0.178141-10.5656-7.36086-2.32484
27(3R_5S)-3-acetoxy-5-hydroxy-1_7-bis(4-hydroxy-3-methoxyphenyl)heptane-81.2165-51.2165-2.70722-26.1379-0.19408-10.8582-16.483-2.61989
28kuwanon_S-81.1932-63.1932-2.70644-26.1304-0.198772-10.9429-20.3375-2.53729
293_3-dihydroxy-2_6-bis(4-hydroxybenzyl)-5-methoxybibenzyl-80.8295-56.8295-2.37734-24.9504-0.177058-10.4975-17.5421-2.24526
30phytofluene-80.7405-42.7405-2.01851-23.6087-0.148722-9.89736-12.4974-2.01851
31cordyceamides_A-80.6636-56.6636-2.37246-24.8992-0.17516-10.4455-17.4909-2.30467
32Melittoside-80.2813-42.2813-2.11267-23.8792-0.14427-9.76042-12.5763-2.0585
333_3-dihydroxy-2-(4-hydroxybenzyl)-5-methoxybibenzyl-80.2203-62.2203-3.0854-27.0786-0.228942-11.3788-21.0027-2.86501
341-methyl-2-((6Z_9Z)-pentadeca-6_9-dienyl)quinolin-4(1H)-one-80.0339-56.0339-2.96422-26.678-0.218947-11.1934-18.678-2.96422
356_13-nonacosanediol-79.9-23.9-2.57742-25.4347-0.181274-10.4989-7.60812-2.42121
36triacontanol-79.8017-21.8017-2.57425-25.4034-0.181865-10.5017-6.94016-2.57425
37tonkinochromane_B-79.7849-67.7849-2.34661-24.6279-0.173224-10.3312-20.9238-2.27957
385-acetoxy-[6]-gingerdiol-79.7242-51.7242-3.32184-27.6388-0.235571-11.4402-17.9318-3.18897
399Z_17-octadecadiene-12_14-diyne-1_11_16-triol_1-acetate-79.7152-47.7152-3.32147-27.6357-0.2398-11.5074-16.5419-3.06597
4010-gingerol-79.5673-47.5673-3.18269-27.2116-0.227022-11.2853-16.2678-3.06028
41ligustroside-79.455-47.455-2.14743-23.8444-0.151485-9.8523-14.2412-1.98637
42tetrahydrobisdemethoxycurcumin-79.4325-59.4325-3.45359-27.9312-0.254306-11.7071-20.8985-3.1773
434-hydroxyglucobrassicin-79.4192-53.4192-2.64731-25.5595-0.170993-10.2552-17.1919-2.33586
44panaxytriol-79.3486-51.3486-3.96743-29.2323-0.285039-12.1524-18.917-3.44994
45beta-D-glucopyranosyl-ent-2-oxo-15_16-dihydroxypimar-8(14)-en-19-oiclate-79.3239-55.3239-2.20344-24.0235-0.154754-9.91175-16.755-2.14389
46(2S)-1-O-palmitoyl-3-O-beta-D-galactopyranosyl-snglycerol-79.2703-27.2703-2.33148-24.4691-0.160911-10.037-8.41777-2.08606
47kosamol_R-79.2164-57.2164-2.4005-24.697-0.175821-10.3332-17.8381-2.32989
482-methoxykurarinone-79.1561-53.1561-2.19878-23.9727-0.160039-10.0092-16.0985-2.08306
49(3R)-3-hydroxy-12-1(1R_4R_5S)-4-hydroxy-5-methyl-piperidin-1-yl]-dodecanoic_acid-3-O-beta-D-glucopyranoside-79.1535-39.1535-2.32804-24.433-0.16134-10.036-12.0859-2.26153
508_9_10-triacetoxyheptadeca-1-ene-11_13-diyne-79.1461-45.1461-2.72918-25.7611-0.195671-10.7019-14.6945-2.72918
515_7_2_6-tetrahydroxy-6_8-di(gamma_gammadimethylallyl)_flavanone-79.1276-61.1276-2.5525-25.1888-0.186413-10.5288-19.4588-2.39781
52factor_L3-79.0511-61.0511-2.08029-23.5133-0.150103-9.78892-18.1593-2.13652
53tricosanoic_acid-78.9579-36.9579-3.15832-27.0032-0.223304-11.166-12.6394-3.15832
54oleic_acid_ester_of_coniferyl_alcohol-78.8209-36.8209-2.46315-24.827-0.177272-10.327-11.5978-2.46315
557-bis(4-hydroxy-3-methoxyphenyl)-3-78.8036-50.8036-2.91865-26.2679-0.209342-10.914-16.9345-2.71736
56cuneataside_E-78.8008-48.8008-2.25145-24.0902-0.156177-9.89828-14.9189-1.97002
57officinaruminane_A-78.674-50.674-1.87319-22.6333-0.142604-9.59249-14.5782-1.87319
586-O-beta-glucosylaucubin-78.602-46.602-2.24577-24.0295-0.154587-9.84796-14.2467-1.96505
59tonkinochromane_K-78.5014-60.5014-2.18059-23.7744-0.159365-9.93992-18.3231-2.06583
60gamma-tocopherol-78.3915-52.3915-2.61305-25.2287-0.188141-10.4956-16.8611-2.52876
61(3R)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-78.2882-56.2882-3.40383-27.5288-0.249035-11.5138-19.7928-3.01108
62[8]-gingerdiol-78.2077-48.2077-3.40033-27.5005-0.24105-11.3816-16.9515-3.12831
63(3S)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene-78.1906-54.1906-3.00733-26.3935-0.219389-11.0283-18.2922-2.89595
64shancigusin_D-78.0639-62.0639-3.25266-27.0632-0.243668-11.4086-21.5164-3.00246
65glucobrassicin-78.0248-54.0248-2.69051-25.3961-0.173984-10.1935-17.5844-2.43827
66americanol_A-77.996-61.996-3.24983-27.0397-0.23612-11.283-21.4928-2.88874
67kosamol_Q-77.9867-53.9867-2.36323-24.3136-0.171572-10.1429-16.8312-2.1663
683_5-dihydroxy-1_7-diphenylheptane-77.8309-57.8309-3.70624-28.2106-0.273685-11.8355-20.9614-3.38395
69tetracosanoic-2__3-dihydroxypropylester-77.6659-21.6659-2.50535-24.7235-0.175436-10.1904-6.89692-2.42706
70Z-6_7-epoxyligustilide-SG3-77.6512-47.6512-2.21861-23.7388-0.151798-9.7093-14.5675-2.09868
71(+)-hannokinol-77.6181-53.6181-3.3747-27.2931-0.24533-11.3909-18.8539-3.10472
72acetoxy-[10]-gingerol-77.6098-43.6098-2.77178-25.5582-0.197723-10.5998-14.3615-2.77178
73glyceryl_monopalmitate-77.5687-37.5687-3.37255-27.2758-0.234705-11.2193-13.2104-3.10275
74Rehmannioside_A-77.5602-45.5602-2.15445-23.4894-0.147884-9.61759-13.7981-1.939
75(3S)-1-(3_4-Dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol-77.5555-57.5555-3.52525-27.6782-0.259934-11.6064-20.5406-3.23148
76dictamnoside_J-77.4884-53.4884-2.42151-24.4073-0.166807-10.0053-16.8478-2.34813
778(17)_13-ent-labdadiene-15_16_19-triol-77.4414-59.4414-3.36702-27.231-0.240149-11.293-20.9016-3.22673
789S__12S__13S-trihydroxy-10E-octadecenoic_acid-77.4378-41.4378-3.36686-27.2297-0.235056-11.2122-14.5709-3.09751
79dia-aurantiamide_acetate-77.4301-55.4301-2.34637-24.1401-0.174191-10.1457-17.2812-2.34637
80pubeside_B-77.4068-53.4068-2.27667-23.8938-0.159729-9.8548-16.4856-2.21162
819-O-methylamericanol_A-77.3687-59.3687-2.97572-26.116-0.215887-10.8923-20.0401-2.86551
823_4-O-dicaffeoyl_quinic_acid-77.3551-43.3551-1.98346-22.8105-0.142331-9.47893-12.7845-1.84179
83alpha-tocotrienol-77.2548-57.2548-2.49209-24.5926-0.181929-10.2782-18.226-2.49209
84octadeca-1_9-dien-4_6-diyn-3_8_18-triol-77.2267-47.2267-3.67746-27.9916-0.265943-11.662-17.1178-3.21778
851-methyl-2-((4Z_7Z)-trideca-4_7-dienyl)quinolin-4(1H)-one-77.223-57.223-3.08892-26.4099-0.228817-11.0916-19.57-3.08892
86sophoranochromene-77.2141-65.2141-2.271-23.8344-0.168379-10.0129-20.1302-2.20612
87(3S)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-77.1952-55.1952-3.35631-27.1444-0.245558-11.353-19.4085-2.96904
88desrhamnosyl_isoacteoside-77.1766-45.1766-2.2699-23.8228-0.16131-9.86758-13.9451-2.08586
89demethyl_suspensaside_A-77.169-45.169-1.79463-22.0269-0.126811-9.10642-12.8929-1.71487
90iridobelamal_A-77.1535-45.1535-2.26922-23.8157-0.162531-9.89044-13.9379-2.20439
91gluconasturtiin-77.1367-51.1367-2.85691-25.7122-0.182163-10.2721-17.0456-2.57122
92(3S)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptanes-77.1287-51.1287-2.96649-26.0351-0.215192-10.8581-17.2587-2.96649
93dotriacontane-77.1207-19.1207-2.41002-24.2915-0.171057-10.0576-6.02264-2.41002
94iso-iridogermanal-77.0805-47.0805-2.33577-24.0311-0.167306-9.98007-14.6781-2.2023
952_5-dihydroxy-3-[(10Z)-pentadec-10-en-1-yl][1_4]benzoquinone-77.0582-31.0582-2.3351-24.0241-0.167273-9.97748-9.68289-2.26642
96L-phenylalaninosecologanin-77.0194-43.0194-2.02683-22.909-0.143548-9.47834-12.7959-1.92549
97ent-2-oxo-15_16_19-Trihydroxypimar-8(14)-en-19-O-beta-D-glucopyranoside-76.9908-52.9908-2.19974-23.5369-0.154415-9.70932-16.1998-2.13863
98panaxydol_chlorohydrine-76.9834-50.9834-3.84917-28.3609-0.259361-11.5407-18.7824-3.49924
9911(S)_16(R)-dihydroxy-octadeca-9Z_17-dien-12_14-diyn-1-yl_acetate-76.9791-44.9791-3.20746-26.6871-0.231569-11.1124-15.5934-3.07916
10011-hydroxy-sec-O-beta-D-glucosylhamaudol-76.8709-44.8709-2.32942-23.9657-0.162712-9.86994-13.9892-2.1353
101phenolic_acid-76.8264-50.8264-2.47827-24.4562-0.17838-10.1731-16.1796-2.56088
1028-epi-loganin-76.8158-56.8158-2.84503-25.6053-0.196773-10.5105-18.9386-2.40049
103(3R)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene-76.8075-52.8075-2.95413-25.9266-0.215508-10.8332-17.8253-2.74313
104(7S_8R)-dihydro-3-hydroxy-8-hydroxy-methyl-7-(4-hydroxy-3-methoxy-phenyl)-1-benzofuranpropanol-76.7987-56.7987-3.07195-26.2648-0.221727-10.9356-19.4249-2.9538
105(3R)-1-(3_4-Dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol-76.7552-56.7552-3.48887-27.3926-0.257252-11.4866-20.2549-3.33718
106methyl_2-eicosenoate-76.7472-40.7472-3.33683-26.9869-0.236487-11.1681-14.3281-3.33683
107(5R)-5-hydroxy-1-(4-hydroxyphenyl)-_7-(4-hydroxy-3-methoxyphenyl)-3-heptanone-76.6909-52.6909-3.06764-26.2279-0.222685-10.9411-18.02-2.8404
108D-mannitol_monohexadecanoate-76.675-24.675-2.64397-24.9567-0.182311-10.2339-8.0314-2.55583
109tonkinochromane_J-76.6658-60.6658-2.55553-24.6733-0.187688-10.3327-19.5241-2.32321
110belamcandol_B-76.6384-44.6384-3.06553-26.2099-0.219904-10.8904-15.2661-2.94763
111sedumoside_E3-76.5459-44.5459-2.18702-23.4009-0.150505-9.58956-13.6181-1.96271
112aurantiamide_acetate-76.4872-54.4872-2.31779-23.8461-0.172069-10.0221-16.9872-2.31779
1132_5-Dihydroxy-3-[(10Z)-pentadec-10-en-1-yl]cyclohexa-2_5-diene-1_4-dione-76.4367-46.4367-3.05747-26.141-0.219352-10.8621-15.8811-2.93987
114Z-ligustilide-SG1b-76.4325-46.4325-2.24801-23.5931-0.15424-9.65868-14.3327-2.12313
115notoginsenoside_R10-76.4201-56.4201-1.95949-22.5348-0.137768-9.30083-16.6372-1.77721
116octa-1-en-3-yl_alpha-L-rhamnopyranosyl(1-6)-beta-D-glucopyranoside-76.3784-46.3784-2.7278-25.1527-0.18791-10.3109-15.2732-2.38683
1174??O-methyl_myricetin_3-O-(6-O-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside-76.3781-44.3781-1.77623-21.8011-0.124694-8.99347-12.6671-1.62507
118emodin-8-beta-Dglucoside-76.361-48.361-2.38628-24.0522-0.170308-9.97683-15.2327-2.24591
119Desmethylagrimonolide_6-O-beta-D-glucopyranoside-76.3344-52.3344-2.31316-23.7985-0.16507-9.87119-16.3161-2.18098
120benzyl_alcohol_xylosyl(1-6)glucoside-76.3273-52.3273-2.72597-25.1359-0.189686-10.3387-17.2323-2.38523
121beta-methoxylferruginoside_B-76.3196-40.3196-2.18056-23.3317-0.150098-9.56201-12.3261-1.90799
122delta-tocotrienol-76.1925-56.1925-2.62733-24.7997-0.192119-10.3705-18.2899-2.62733
123(-)-anabellamide-76.1708-52.1708-2.00449-22.6566-0.150363-9.55519-15.5179-2.00449
1241-(4-hydroxy-3-methoxyphenyl)-2-nonadecen-1-one-76.1594-32.1594-2.37998-23.9887-0.17127-9.97798-10.1296-2.30786
125trans-caffeic_acid_stearyl_ester-76.1297-32.1297-2.4558-24.2345-0.175973-10.0659-10.2279-2.37905
126lathyranoic_acid_A-76.12-52.12-2.11445-23.0532-0.154228-9.6321-15.7847-2.11445
127pipernonaline-76.1102-62.1102-3.04441-26.0293-0.222912-10.8895-21.2414-3.04441
128officinaruminane_B-76.0615-56.0615-2.53538-24.4789-0.189879-10.3182-18.0423-2.53538
129aurantiamide-76.0359-56.0359-2.53453-24.4706-0.188919-10.2984-18.034-2.45277
1302-methoxy-kurarinone-75.9856-55.9856-2.45115-24.1886-0.179011-10.1107-17.822-2.30259
131propinqualin-75.9441-53.9441-2.44981-24.1754-0.174023-10.0123-17.1721-2.16983
132sophoranone-75.9309-57.9309-2.23326-23.4383-0.164856-9.83213-17.8821-2.16945
1339a-O-methylstemoenonine-75.93-69.93-2.44936-24.1709-0.175979-10.0484-22.2609-2.44936
134nonacosane-75.9094-23.9094-2.61757-24.7076-0.185702-10.2283-7.78222-2.61757
135orchioside_D-75.8953-51.8953-2.29986-23.6616-0.164839-9.8287-16.1792-2.23221
136palmitic_acid_ester_of_coniferyl_alcohol-75.8952-35.8952-2.52984-24.4253-0.181309-10.1457-11.5521-2.44823
137Ethyl_linoleate-75.8877-43.8877-3.44944-27.083-0.245999-11.2312-15.6628-3.44944
138(3S)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol-75.8795-51.8795-3.29911-26.6818-0.239835-11.1358-18.2426-3.03518
13912-gingerol-75.8334-39.8334-2.80865-25.2778-0.200335-10.4832-13.2778-2.61495
140lobetyolin-75.826-43.826-2.70807-24.9708-0.191275-10.322-14.4326-2.36956
1414-phenethyl-1_7-diphenyl_-1-heptene-3__5-dione-75.7629-55.7629-2.61252-24.6599-0.198085-10.4373-18.1501-2.61252
142trans-3_5_4-trihydroxystilbene-4-O-beta-d-(6-O-galloyl)-glucopyranoside-75.7623-43.7623-1.94262-22.3408-0.13966-9.28951-12.9046-1.84786
1433_5-dihydroxybenzoic_acid-O-glu-xyl-75.7552-49.7552-2.44372-24.1153-0.169337-9.9051-15.8386-2.16444
144bis(7-hydroxyheptyl)_decanedioate-75.7227-21.7227-2.52409-24.3698-0.175851-10.0276-6.99102-2.44267
145cuneataside_C-75.6633-43.6633-2.44075-24.086-0.168735-9.88535-13.8994-2.22539
146indole_glycoside-75.6595-47.6595-2.29271-23.5881-0.160482-9.72115-14.8586-2.04485
147dihexyl_7_7-oxydiheptanoate-75.6115-23.6115-2.43908-24.0695-0.170812-9.9212-7.51627-2.43908
1484-(4-hydroxybenzyl)-3-(3-hydroxy-phenethyl)furan-2(5H)-one-75.6103-61.6103-3.28741-26.5872-0.243642-11.1679-21.6643-3.15043
14920-O-(2E__4E-decadienoyl)ingenol-75.5035-51.5035-2.09732-22.8665-0.15142-9.52151-15.598-2.04063
150dictamnoside_K-75.4848-47.4848-2.28742-23.5336-0.157083-9.63718-14.8042-2.15671
151junipediol_A_2-O-beta_-D-glucopyranoside-75.4659-49.4659-3.01864-25.809-0.209423-10.605-16.9171-2.69521
152(5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)7-(4_5-dihydroxy-3-methoxyphenyl)-3-heptanone-75.4497-47.4497-2.69463-24.8469-0.193254-10.3232-15.626-2.60171
1535-hydroxy-1-(3_4-dihydroxy-5-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one-75.4472-47.4472-2.69454-24.846-0.193247-10.3229-15.6252-2.60163
1543_6-epoxy-1-(4-hydroxy-3-methoxyphenyl)-3_5-tetradecadiene-75.4295-51.4295-3.1429-26.1499-0.228263-10.9104-17.8296-3.1429
155carthamoside_B8-75.4222-47.4222-2.35694-23.7565-0.16381-9.76742-14.9371-2.15492
156neoglucobrassicin-75.4181-49.4181-2.43284-24.008-0.157618-9.64242-15.7313-2.35682
157glabrol-75.3419-61.3419-2.598-24.5228-0.191967-10.2904-19.966-2.598
158tonkinensine_B-75.3359-69.3359-2.09266-22.8157-0.15485-9.57867-20.9986-2.09266
1591-(4-hydroxy-3-methoxy-phenyl)-7-phenyl-5-hydroxy-4__6-heptadiene-3-one-75.3184-57.3184-3.13827-26.1114-0.232206-10.9621-19.8712-3.01274
160n-hexadec-9_11-dienyl_cinnamate-75.3059-43.3059-2.78911-25.102-0.204337-10.5035-14.4353-2.78911
161chaihuxinoside_b-75.2449-47.2449-2.21308-23.2265-0.155005-9.57414-14.5835-2.03365
1624-O-beta-D-glucosyl-5-O-methylvisamminol-75.244-45.244-2.28012-23.4585-0.159937-9.67455-14.1055-2.14983
163methyl_rosmarinate-75.224-51.224-2.78608-25.0747-0.200954-10.4377-17.0747-2.50747
164[Z_Z]9_12-Octadecadienoic_acid__methyl_ester-75.1037-45.1037-3.57637-27.2221-0.255054-11.2889-16.3483-3.57637
165tetrahydrocurcumin-75.0994-51.0994-2.78146-25.0331-0.201662-10.4384-17.0331-2.68212
1662-[{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-75.0944-59.0944-2.14555-22.9572-0.157567-9.61376-18.0658-2.14555
167alpha-D-glucopyranose-1-hexadecanoate-75.0726-33.0726-2.58871-24.4352-0.179361-10.0361-10.7647-2.50242
168(3S)-3-O-beta-D-glucopyranosyloxy-3_4-dihydro-2_2_8-trimethyl-2H_6H-benzo[1_2-b5_4-b]dipyran-6-one-75.0581-49.0581-2.42123-23.8934-0.170419-9.86516-15.6167-2.42123
1693_4_5-trihydroxyl_3-methoxyl_4-caffeoyl_lignan-75.0561-47.0561-1.97516-22.325-0.144196-9.33058-13.9966-1.92452
1709-hydroxy-(10E)-octadecenoic_acid-75.0331-43.0331-3.57301-27.1965-0.25226-11.2405-15.5978-3.4106
171Isostrychnine-75.0326-71.0326-3.0013-25.6608-0.223031-10.7884-24.2928-2.88587
172panaxyol-75-53-4.16666-28.6178-0.306922-11.9964-20.2233-3.94737
1737-(3_4-dihydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-4-en-3-heptanone-74.9804-52.9804-2.99921-25.6429-0.219-10.718-18.119-2.88386
174(3R)-1_7-Bis(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-74.8983-54.8983-3.40447-26.7299-0.251028-11.2087-19.5923-3.25645
1751-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3_5-heptanediol-74.8716-50.8716-3.11965-25.9565-0.226604-10.8301-17.6362-2.87968
1761_5-Dihydroxy-1-(4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4_6-heptadien-3-one-74.8529-52.8529-2.87896-25.2668-0.210049-10.5579-17.8407-2.77233
1771-methyl-2-pentadecylquinolin-4(1H)-one-74.8383-46.8383-2.77179-24.9461-0.2025-10.4286-15.6128-2.77179
178(Z)-1-methyl-2-(tridec-8-enyl)quinolin-4(1H)-one-74.8298-52.8298-2.99319-25.5914-0.220409-10.7265-18.0675-2.99319
179alpha-tocopherol-74.8268-48.8268-2.41377-23.8197-0.173737-9.90837-15.5431-2.41377
180acetoxydihydro-[6]-paradol-74.8201-48.8201-3.25305-26.3093-0.232051-10.9112-17.1668-3.25305
181kushenol_A-74.8181-56.8181-2.49394-24.0787-0.183165-10.0837-18.2858-2.41349
182sodium_(E)-7-hydroxy-1_7-bis(4-hydroxyphenyl)hept-5-ene-3S-sulfonate-74.8027-50.8027-2.77047-24.9342-0.186816-10.1488-16.9342-2.5794
183(3R)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol-74.7499-50.7499-3.25-26.2846-0.236265-10.97-17.8454-2.99
184delta-tocopherol-74.7391-48.7391-2.57721-24.3266-0.185624-10.1215-15.864-2.57721
185decaffeoylacteoside-74.719-44.719-2.33497-23.535-0.161576-9.66227-14.0856-2.07553
186methyl_behenate-74.7024-32.7024-2.9881-25.5479-0.210668-10.5541-11.1841-2.9881
187belamcandol_A-74.6883-40.6883-2.76623-24.8961-0.197309-10.3249-13.5628-2.66744
188tonkinensine_A-74.6467-68.6467-2.07352-22.607-0.153434-9.49104-20.7899-2.01748
189dehydro-gamma-tocopherol-74.6283-48.6283-2.48761-24.0176-0.17998-10.0079-15.65-2.40736
1905-O-caffeoyl_quinic_acid-74.6274-54.6274-2.9851-25.5222-0.211232-10.5565-18.6823-2.66526
191sinaspirolide-74.6123-66.6123-2.66472-24.5711-0.197153-10.3151-21.9365-2.66472
192ent-(15R)_16_19-Trihydroxypimar-8(14)-ene_19-O-beta-D-glucopyranoside-74.6111-50.6111-2.19444-23.0309-0.153961-9.49887-15.6226-2.07253
19320-O-(2E_4Z-decadienoyl)-ingenol-74.5574-50.5574-2.07104-22.58-0.149523-9.40221-15.3115-2.07104
194isoamericanol_A-74.5437-58.5437-3.10599-25.8429-0.225668-10.7836-20.296-2.86707
195harpagide-74.4826-46.4826-2.06896-22.5573-0.145907-9.31956-14.0774-1.96007
196chrysophanol-8-beta-D-glucoside-74.4482-48.4482-2.40155-23.6992-0.172186-9.84545-15.4226-2.18965
1971_5-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-4_6-heptadien-3-one-74.4465-52.4465-2.86333-25.1296-0.208908-10.5006-17.7035-2.75728
1983_5-O-dicaffeoyl_quinic_acid-74.44-40.44-1.90872-21.9509-0.136968-9.12173-11.9249-1.81561
199americanin_A-74.408-60.408-3.10033-25.7958-0.226641-10.786-20.9423-2.86184
200dichotomine_D-74.4062-56.4062-3.10026-25.7952-0.226599-10.7851-19.5549-2.86178

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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