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
1phytofluene-91.4082-53.4082-2.2852-26.7279-0.168371-11.205-15.6166-2.3438
2trans-caffeic_acid_stearyl_ester-90.0663-46.0663-2.90536-28.6709-0.208187-11.9086-14.6643-2.72928
31-o-octacosanoylgerol-89.9847-25.9847-2.57099-27.5093-0.180756-11.3539-7.94382-2.49958
4bis(7-hydroxyheptyl)_heptadecane-dioate-87.8061-19.8061-2.37314-26.3506-0.166051-10.8583-5.94382-2.31069
5phytoene-87.418-47.418-2.18545-25.5612-0.160426-10.7027-13.8651-2.30047
6palmitic_acid_ester_of_coniferyl_alcohol-86.7996-46.7996-2.89332-27.9347-0.207359-11.6034-15.0615-2.79999
76_13-nonacosanediol-86.5669-30.5669-2.79248-27.5569-0.196399-11.3749-9.73039-2.62324
8phenolic_acid-85.3814-59.3814-2.75424-27.1796-0.198243-11.306-18.903-2.66817
9dehydro-beta-tocopherol-85.2827-59.2827-2.84276-27.4465-0.205675-11.4367-19.0789-2.75105
10sophoranone-84.4543-66.4543-2.48395-26.0693-0.183362-10.9358-20.513-2.55922
11gamma-tocotrienol-84.3827-64.3827-2.81276-27.1569-0.205503-11.3529-20.7203-2.72202
12lonijaposides_A1-83.77270.227272-1.74527-23.051-0.122463-9.507570.0625363-1.90393
13tetracosanoic-2__3-dihydroxypropylester-83.7487-27.7487-2.70157-26.6598-0.189176-10.9886-8.83327-2.53784
14compound2_Arisaema_amurense-83.2266-3.22662-1.60051-22.2978-0.112156-9.19282-0.864465-1.66453
15squalene-82.3112-52.3112-2.74371-26.4902-0.200417-11.0735-16.8353-2.74371
16Moralbanone-82.2309-56.2309-2.28419-24.9039-0.167608-10.4261-17.0297-2.16397
17nuezhenide-82.1401-38.1401-1.71125-22.6017-0.119625-9.31059-10.4946-1.61059
18oleoyl_neocryptotanshinone-82.0434-42.0434-1.95341-23.6026-0.141747-9.84465-12.0952-2.05108
19nymphaeol-a-82.032-62.032-2.64619-26.1134-0.193256-10.9152-19.7467-2.48582
20ferocerebrosides_B-81.33966.66037-1.45249-21.2605-0.101908-8.768751.74088-1.50629
21monogalactosyldiacylglycerol-81.0457-11.0457-1.88478-23.1334-0.130949-9.51015-3.15285-1.84195
22octacosanol-81.0092-27.0092-2.79342-26.3674-0.197226-10.8979-8.79114-2.70031
23tetragalloyglucose-80.9889-22.9889-1.37269-20.8038-0.0975016-8.61564-5.9052-1.28554
24docosanoic_acid_ethyl_ester-80.6957-36.6957-3.10368-27.2391-0.218911-11.2544-12.3868-3.10368
25(4-hydroxyphenyl)-ethyl-6-O-(E)-caffeoyl-beta-D-glucopyranoside-80.6859-50.6859-2.44503-25.1551-0.174479-10.4339-15.8021-2.37311
26isoacteoside-80.4538-40.4538-1.82849-22.7892-0.128813-9.41205-11.4589-1.78786
27dihexyl_7_7-oxydiheptanoate-80.332-28.332-2.59136-25.5722-0.181476-10.5406-9.01898-2.59136
28(2R)-2-hydroxy-N-[(2S_3S_4R_11E)-1_3_4-trihydroxydocos-11-en-2-yl]heneicosanamide-80.1555.84497-1.63582-21.9044-0.115145-9.044181.59729-1.70543
29cinchonain_Id_7-O-glc-80.1365-52.1365-1.82128-22.6993-0.130401-9.4257-14.7681-1.63544
301_2_6-Tri-O-galloyl_beta-D-glucopyranoside-80.123-38.123-1.78051-22.5261-0.125888-9.31465-10.7181-1.66923
31alpha-D-glucopyranose-1-hexadecanoate-80.042-38.042-2.76007-26.0526-0.191234-10.7004-12.3822-2.582
32(3R)-3-hydroxy-12-{(1S_4S)-4-[(1S)-1-hydroxyethyl]-pyrrolidin-1-yl}-dodecanoic_acid-3-O-beta-D-glucopyranoside-79.8959-37.8959-2.34988-24.6622-0.162853-10.1301-11.6977-2.28274
33lonijaposides_A2-79.70440.295631-1.7327-22.2449-0.121498-9.172980.0825084-1.85359
343_4_5-trihydroxyl_3-methoxyl_4-caffeoyl_lignan-79.5774-51.5774-2.09414-23.6698-0.152882-9.89264-15.3414-1.94091
35(E)-[12]-shogaol-79.5052-47.5052-3.05789-26.8372-0.22053-11.1709-16.0355-2.94464
36Sanggenol_A-79.4142-59.4142-2.56175-25.28-0.187089-10.5669-18.9134-2.56175
37dehydro-alpha-tocopherol-79.3774-53.3774-2.56056-25.2683-0.18517-10.5274-16.9917-2.48054
38officinaruminane_A-79.2902-51.2902-1.88786-22.8106-0.143721-9.66762-14.7554-1.88786
39compound3_Arisaema_amurense-79.282-3.28199-1.58564-21.5204-0.111038-8.87033-0.890869-1.58564
403_4-O-dicaffeoyl_quinic_acid-79.2646-45.2646-2.03243-23.3735-0.145845-9.71292-13.3476-1.88725
41methyl_3_4-di-O-caffeoyl_quinic_acid-79.1399-47.1399-2.08263-23.5397-0.149189-9.77633-14.0215-2.08263
421-O-(beta-D-glucopyranosyloxy)-(2S_3R_4E_8Z)-2-[(2R)-2-hydroxynonadecanoylamino]-4_13-nonadecene-3-diol-79.13054.86948-1.46538-20.9353-0.102752-8.632951.2883-1.55158
43triacontanol-79.1065-21.1065-2.55182-25.1821-0.180281-10.4102-6.71886-2.55182
447_8_10-nonacosanetriol-79.0195-21.0195-2.46936-24.8896-0.172996-10.2605-6.62073-2.46936
45octacosane-78.9917-28.9917-2.82113-26.0133-0.200109-10.7682-9.54745-2.82113
46behenic_acid-78.8955-38.8955-3.28731-27.3516-0.232344-11.3087-13.4843-3.28731
47kuwanon_S-78.8187-60.8187-2.62729-25.3662-0.192959-10.6229-19.5733-2.62729
48forsythoside_A-78.7599-38.7599-1.79-22.3094-0.126101-9.21388-10.979-1.79
498_15-nonacosanediol-78.6335-22.6335-2.53656-25.0315-0.1784-10.3325-7.20494-2.53656
50acetoxy-[10]-gingerol-78.5339-44.5339-2.80478-25.8625-0.200077-10.726-14.6658-2.70806
51(-)-anabellamide-78.4313-54.4313-2.06398-23.3289-0.154825-9.83875-16.1903-2.06398
52methoxy-[10]-gingerol-78.3942-46.3942-3.01516-26.4622-0.215069-10.9744-15.6605-2.90349
53alpha-tocotrienol-78.3628-58.3628-2.52783-24.9453-0.184538-10.4256-18.5787-2.52783
54Quercetin-3-O-caffeoylgalactoside-78.3204-38.3204-1.63167-21.5507-0.116798-8.94806-10.5443-1.53569
55kukoamine_B-78.2817-32.2817-2.06005-23.2844-0.147519-9.66917-9.60201-1.95704
56n-hexadec-9_11-dienyl_cinnamate-78.2175-46.2175-2.89694-26.0725-0.212237-10.9096-15.4058-2.89694
57Kaempferol-3-O-coumaroylglucoside-78.0358-48.0358-1.81478-22.2743-0.130817-9.2701-13.7112-1.73413
58hellicoside-77.9597-31.9597-1.69478-21.7579-0.118736-8.96964-8.91971-1.73244
592_5-dihydroxy-3-[(10Z)-pentadec-10-en-1-yl][1_4]benzoquinone-77.9191-31.9191-2.36118-24.2925-0.169141-10.0889-9.95127-2.29174
60chinenoside_III-77.8983-31.8983-1.23648-19.5771-0.0864551-8.06521-8.01655-1.18028
614-(2-docosyloxycarbonyl-vinyl)-benzoic_acid-77.8074-27.8074-2.16132-23.5642-0.1557-9.8049-8.42157-2.16132
62forsythiaside-77.6624-37.6624-1.76506-21.9985-0.124344-9.0855-10.6682-1.72583
631-methyl-2-((6Z_9Z)-pentadeca-6_9-dienyl)quinolin-4(1H)-one-77.6357-53.6357-2.8754-25.8786-0.212386-10.858-17.8786-2.8754
64demethyl_suspensaside_A-77.4898-45.4898-1.80209-22.1185-0.127338-9.14427-12.9845-1.80209
65oleoyl_danshenxinkun_A-77.421-37.421-1.88832-22.4525-0.138068-9.38867-10.8523-1.88832
662-[(Z)-heptadec-I1-enyl]-6-hydroxybenzoic_acid-77.4123-43.4123-2.86712-25.8041-0.207242-10.7489-14.4708-2.86712
67beta-tocotrienol-77.3943-57.3943-2.57981-24.9078-0.188484-10.4127-18.4712-2.49659
683_4-dihydroxyphenethyl_alcohol-6-O-caffeoyl-beta-D-glucoside-77.3906-45.3906-2.27619-23.8888-0.161757-9.89493-14.0111-2.03659
69gamma-tocopherol-77.3528-51.3528-2.57843-24.8944-0.185648-10.3565-16.5269-2.49525
70dehydro-delta-tocopherol-77.2671-51.2671-2.66438-25.1494-0.192868-10.4813-16.6868-2.57557
713_5-di-o-caffeoylquinic_acid-77.135-47.135-1.97782-22.7456-0.141926-9.45196-13.8992-2.08473
72bulbocodin-77.1345-47.1345-1.83654-22.1904-0.137096-9.34345-13.5599-1.75306
731-(4-hydroxy-3-methoxyphenyl)-2-nonadecen-1-one-77.1188-33.1188-2.40996-24.2909-0.173428-10.1037-10.4318-2.33693
74(3R)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptanes-77.0862-51.0862-2.96485-26.0207-0.215073-10.8521-17.2443-2.65814
75suspensaside_A_isomer-76.964-44.964-1.71031-21.638-0.123625-9.01351-12.6414-1.9241
76alpha-tocopherol-76.9556-50.9556-2.48244-24.4974-0.17868-10.1903-16.2208-2.40486
77(2S)-1-O-palmitoyl-3-O-beta-D-galactopyranosyl-snglycerol-76.909-24.909-2.26203-23.7402-0.156118-9.73799-7.68889-2.13636
78indole_glycoside-76.8754-48.8754-2.32956-23.9671-0.163061-9.87737-15.2377-2.19644
79(1-propylheptadecyl)-cyclohexane-76.6852-40.6852-2.94943-25.8853-0.210283-10.7335-13.7334-2.94943
80sophoranochromene-76.659-64.659-2.25468-23.663-0.167169-9.94094-19.9589-2.323
81L-(-)-alpha-monopalmitin-76.5289-36.5289-3.32734-26.9102-0.231559-11.0689-12.8448-3.06116
82Desmethylagrimonolide_6-O-beta-D-glucopyranoside-76.5009-52.5009-2.31821-23.8504-0.165429-9.89271-16.368-2.12502
83beta-tocopherol-76.3961-50.3961-2.54654-24.5865-0.183352-10.2284-16.219-2.54654
84genkwanine_E-76.3618-48.3618-1.66004-21.312-0.119553-8.86688-13.4974-1.81814
85iridobelamal_A-76.3289-44.3289-2.24497-23.5611-0.160794-9.78474-13.6834-2.5443
86(Z)-1-methyl-2-(tridec-8-enyl)quinolin-4(1H)-one-76.1375-54.1375-3.0455-26.0387-0.224261-10.914-18.5148-3.0455
87(3S)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptanes-76.1097-50.1097-2.9273-25.6911-0.212349-10.7146-16.9147-2.7182
88officinaruminane_B-76.0763-56.0763-2.53588-24.4836-0.189916-10.3202-18.047-2.53588
89lonijaposides_C-76.0059-46.0059-2.05421-22.8094-0.145473-9.43682-13.8064-1.94887
90lacceroic_acid-75.9776-15.9776-2.23464-23.4527-0.158345-9.70491-4.93195-2.23464
913_5-O-dicaffeoyl_quinic_acid-75.8643-41.8643-1.94524-22.3708-0.139588-9.29625-12.3449-1.85035
92[10]-gingerdiol__cyclic_methyl_orthoester-75.8246-47.8246-2.61464-24.6799-0.18559-10.2186-15.5663-2.52749
93dotriacontane-75.7524-17.7524-2.36726-23.8605-0.168022-9.87915-5.59165-2.36726
94[12]-gingerdione-75.688-41.688-2.80326-25.2293-0.201021-10.4817-13.896-2.70314
95tonkinochromane_G-75.6755-53.6755-2.16216-23.1348-0.158786-9.68815-16.4092-2.22575
96piperchabamide_D-75.6287-53.6287-2.90879-25.5287-0.211562-10.6562-18.1025-2.80106
974_5-di-O-caffeoyl_quinic_acid-75.6027-45.6027-2.04332-22.6884-0.146678-9.4293-13.6854-2.04332
98cibotiglycerol-75.5778-23.5778-1.93789-22.2864-0.130373-9.06411-6.95263-1.93789
99(3R)-3-hydroxy-12-[(1R_4R_5S)-4-hydroxy-5-hydroxymethyl-piperidin-1-yl]-dodecanoic_acid-3-O-beta-D-glucopyranoside-75.5585-31.5585-2.15881-23.099-0.149148-9.47824-9.64777-2.15881
100dehydro-gamma-tocopherol-75.556-49.556-2.51853-24.3162-0.182217-10.1323-15.9486-2.43729
1012-[{3-hydroxy-2_2-dimethyl-8-(3-methyl-2-butenyl)}chroman-6-yl]-7-hydroxy-8-(3-methyl-2-butenyl)chroman-4-one-75.4922-61.4922-2.15692-23.0788-0.158402-9.66469-18.7988-2.22036
102n-octacosanoic_acid-75.4548-23.4548-2.51516-24.2836-0.178077-10.046-7.54845-2.51516
103tricin-7-O-neohesperidoside-75.4303-45.4303-1.75419-21.5306-0.123954-8.90123-12.9675-1.63979
104tonkinochromane_B-75.3746-63.3746-2.2169-23.2666-0.163649-9.7601-19.5624-2.35546
105pulsatilloside_B-75.3501-37.3501-1.32193-19.5791-0.0926856-8.07346-9.70509-1.27712
106oleic_acid_ester_of_coniferyl_alcohol-75.3061-33.3061-2.35332-23.7199-0.169367-9.8665-10.4908-2.282
107malabaricone_C-75.2944-47.2944-2.89594-25.4159-0.210074-10.5998-15.9644-2.68909
108[6]-gingerdiol__(2E)-geranial_acetal-75.116-49.116-2.4231-23.9118-0.174443-9.94731-15.6352-2.34737
109[10]-gingerdione-75.1095-45.1095-3.00438-25.6871-0.215543-10.6735-15.4272-2.88883
110pipernonaline-75.1078-61.1078-3.00431-25.6865-0.219976-10.746-20.8986-3.00431
111cordyceamides_B-75.0529-49.0529-2.14437-22.9445-0.157504-9.60894-14.996-2.14437
112tonkinochromane_H-75.0394-59.0394-2.14398-22.9403-0.15812-9.6203-18.049-2.34498
113methyl_lignoserate-75.0244-29.0244-2.77868-25.0081-0.196065-10.334-9.67478-2.77868
114desrhamnosyl_isoacteoside-75.0021-43.0021-2.20595-23.1516-0.156765-9.58955-13.2739-2.14292
115factor_L5-74.9022-32.9022-1.74191-21.3799-0.124244-8.86654-9.39151-1.82688
11613-O-tigloylphorbol-20-linoleate-74.8996-28.8996-1.46862-20.1971-0.10565-8.39993-7.79293-1.56041
117Verbascoside-74.8766-34.8766-1.70174-21.2094-0.120264-8.76884-9.87907-1.62775
1181_4-O-dicaffeoyl_quinic_acid-74.8474-40.8474-1.91916-22.071-0.137717-9.17164-12.0451-1.96967
119lobetyolin-74.7102-42.7102-2.66822-24.6033-0.18846-10.1701-14.0652-2.57621
12020-O-(decanoyl)-ingenol-74.6776-46.6776-2.07438-22.6164-0.148562-9.39211-14.1365-2.40895
121methyl_tricosanoate-74.6048-30.6048-2.86942-25.1831-0.202387-10.4049-10.3308-2.86942
122plantasioside-74.6039-50.6039-2.19423-23.0286-0.156592-9.55207-15.6204-2.01632
1232-[{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-74.5898-58.5898-2.13114-22.8029-0.156508-9.54916-17.9115-2.33093
124melissic_acid-74.5675-18.5675-2.33024-23.4873-0.165056-9.71799-5.8484-2.33024
125sodium_(E)-7-hydroxy-1_7-bis(4-hydroxyphenyl)hept-5-ene-3S-sulfonate-74.5273-50.5273-2.76027-24.8424-0.186128-10.1115-16.8424-2.56991
1263_4-di-o-caffeoylquinic_acid-74.4902-44.4902-1.91001-21.9657-0.13706-9.12788-13.1193-1.86226
127(E)-[10]-shogaol-74.4611-46.4611-3.10255-25.8142-0.223966-10.7485-16.1072-2.97845
1286-hydroxy-[10]-shogaol-74.4543-44.4543-2.97817-25.463-0.213663-10.5804-15.2031-2.86363
129beta-methoxylferruginoside_B-74.4354-38.4354-2.12673-22.7557-0.146392-9.32594-11.7501-1.95883
130Pyrethrins-74.4285-56.4285-2.75661-24.8095-0.199838-10.3447-18.8095-2.75661
131salvianolic_acid_C-74.3913-48.3913-2.06643-22.5297-0.151383-9.427-14.6555-2.01058
132hexacosane-74.279-28.279-2.85688-25.0731-0.202565-10.3776-9.54566-2.85688
1336-(10??Zheptadecenyl)-salicylic_acids-74.2304-40.2304-2.74927-24.7435-0.198724-10.3071-13.4101-2.65109
1341-O-eruloylsecoisolariciresinol-74.1665-38.1665-1.9017-21.8702-0.137709-9.11576-11.2545-1.9017
135delta-tocotrienol-74.1263-54.1263-2.55608-24.1272-0.186909-10.0892-17.6174-2.55608
136clinopodic_acid_E-73.9756-47.9756-1.89681-21.8139-0.137904-9.10439-14.147-1.89681
137isoplantamajoside-73.9692-29.9692-1.64376-20.796-0.115829-8.58961-8.42566-1.68112
1384-(2-eicosyloxycarbonyl-vinyl)-benzoic_acid-73.9603-27.9603-2.1753-22.83-0.156803-9.50132-8.63074-2.24122
139lucidumoside_C-73.95-35.95-1.80366-21.4459-0.126506-8.84427-10.4257-1.80366
140maesol-73.899-39.899-2.30934-23.2767-0.16696-9.69682-12.5674-2.23936
141D-mannitol_monohexadecanoate-73.8853-21.8853-2.54777-24.0487-0.175678-9.86153-7.12338-2.3834
1422-octylcyclopropene-1-octanoate-73.8753-41.8753-3.35797-26.3648-0.239476-10.9333-14.9446-3.51787
143malabaricone_B-73.8646-47.8646-2.95458-25.2613-0.215715-10.5581-16.3695-2.73573
1443beta-O-caffeoyl-2alpha-hydroxyolean-12-en-28-oic_acid-73.8571-57.8571-1.60559-20.6129-0.116528-8.59815-16.1475-1.60559
1453_5-dicaffeoylquinic_acid_buthyl_ester-73.8502-35.8502-1.80122-21.4169-0.128986-8.89368-10.3967-1.75834
1462-O-Rhamnosyli_cariside_II-73.8484-43.8484-1.57124-20.4633-0.111441-8.47051-12.1503-1.57124
147methyl_behenate-73.7897-31.7897-2.95159-25.2357-0.208094-10.4252-10.8719-2.95159
148(2S)-3-O-(9Z_12Z-octadecadienoyl)glyceryl-beta-D-galactopyranoside-73.7873-21.7873-2.04965-22.3467-0.142818-9.19564-6.59836-1.94177
14912-gingerol-73.7636-37.7636-2.73199-24.5879-0.194867-10.197-12.5879-2.63442
150factor_L4-73.7369-31.7369-1.71481-21.0472-0.122311-8.7286-9.05888-1.99289
151diversoside-73.7306-43.7306-2.10659-22.5402-0.149095-9.32365-13.3689-2.04807
1526-O-trans-cinnamoylgenipin_gentiobioside-73.6725-33.6725-1.53484-20.2718-0.10824-8.37529-9.26535-1.5675
153belamcandol_A-73.6673-39.6673-2.72842-24.5558-0.194612-10.1837-13.2224-2.72842
1544-phenethyl-1_7-diphenyl_-1-heptene-3__5-dione-73.6407-53.6407-2.53933-23.9691-0.192536-10.1449-17.4593-2.53933
1552-[(9Z_12Z)-heptadeca-9_12-dienyl]-6-hydroxybenzoic_acid-73.6201-41.6201-2.72667-24.54-0.198159-10.2408-13.8734-2.62929
156Tetracosane-73.6055-31.6055-3.0669-25.5176-0.217356-10.56-10.957-3.0669
15711(S)_16(R)-dihydroxy-octadeca-9Z_17-dien-12_14-diyn-1-yl_acetate-73.5784-41.5784-3.06577-25.5082-0.221339-10.6215-14.4144-2.94314
158ingenol_monoesters_L4-73.3927-33.3927-1.70681-20.949-0.122148-8.69756-9.53152-1.98359
159caffeoyl_pinoresinol-73.3901-51.3901-1.93132-21.8295-0.141532-9.13503-15.2857-1.83475
160penochalasin_A-73.3642-65.3642-1.88113-21.6336-0.138255-9.06184-19.2746-2.03789
1613-geranyl-3-prenyl-2_4_5_7-tetrahydroxyflavone-73.3494-49.3494-2.03748-22.2141-0.149518-9.30027-14.9456-1.98242
162ethyl_lithospermate-73.3487-41.3487-1.78899-21.2715-0.129708-8.86987-11.9913-1.78899
163(5S)-5-hydroxy-7-(3__4-dihydroxyphenyl)-l-phenyl-3-heptanone-73.3306-51.3306-3.18829-25.7855-0.233265-10.7847-18.0496-2.93322
164hydnocarpin-D-73.3036-57.3036-2.15599-22.6273-0.157843-9.46582-17.6884-2.15599
165genkwanine_H-73.2814-51.2814-1.66549-20.7576-0.120398-8.64707-14.5259-1.87901
1661-O-3-O-beta-D-galactopyranosyl_glycerol-73.2152-25.2152-2.03376-22.1735-0.142825-9.14819-7.6365-1.97879
167lobetyolinin-73.1862-29.1862-1.87657-21.5811-0.131026-8.88666-8.60643-1.78503
168phytol-73.1792-43.1792-3.48473-26.5246-0.245127-10.9494-15.6507-3.48473
169isolindleyin-73.1637-43.1637-2.15187-22.5841-0.152922-9.3545-13.3237-2.03233
170genkwanine_G-73.1573-41.1573-1.59038-20.4176-0.113817-8.47699-11.4867-1.70133
1711-methyl-2-((4Z_7Z)-trideca-4_7-dienyl)quinolin-4(1H)-one-73.0925-53.0925-2.9237-24.9973-0.216578-10.4983-18.1574-2.9237
172trans-1(3-methoxy-4-hydroxyphenyl)-7-phenyl-5-ol-4_6-dien-3-heptanone-73.0688-51.0688-3.04453-25.3315-0.222505-10.5909-17.7046-2.81034
173pipercide-73.058-53.058-2.80992-24.661-0.20553-10.3134-17.9099-2.80992
174icarisid_C-73.055-39.055-2.51914-23.7785-0.174558-9.76667-12.7119-2.51914
175aurantiamide_acetate-73.0435-51.0435-2.21344-22.7725-0.164322-9.5709-15.9136-2.21344
1763_6-epoxy-1-(4-hydroxy-3-methoxyphenyl)-3_5-tetradecadiene-73.04-49.04-3.04333-25.3216-0.221032-10.5647-17.0012-2.9216
177[10]-gingerdiol-73.0004-39.0004-2.92001-24.9658-0.207094-10.3341-13.3379-2.80771
178Heneicosane-73-37-3.47619-26.4596-0.246155-10.9467-13.411-3.47619
179(3S)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol-72.9861-48.9861-3.17331-25.6644-0.23069-10.7112-17.2252-2.80716
1806-hydroxy-1_7-diphenyl-4-en-3-heptanone-72.9855-56.9855-3.4755-26.4543-0.260337-11.1516-20.655-3.31752
181kuraridine-72.9592-44.9592-2.02664-22.0959-0.147523-9.22585-13.616-1.97187
1821-methyl-2-pentadecylquinolin-4(1H)-one-72.9509-44.9509-2.70188-24.317-0.197393-10.1656-14.9836-2.8058
1835__5-dimethoxyhydnocarpin-D-72.8934-54.8934-2.02482-22.076-0.147427-9.21832-16.6247-2.02482
184(6R_10S_11S_14S_26R)-26-hydroxy-15--72.8906-46.8906-2.14384-22.4998-0.154866-9.37058-14.4741-2.14384
185(E)-1_7-Bis(4-hydroxyphenyl)-6-hepten-3-one-72.872-54.872-3.31236-26.0068-0.245899-10.9301-19.5829-3.03633
186trans-3_5_4-trihydroxystilbene-4-O-beta-d-(6-O-galloyl)-glucopyranoside-72.8601-40.8601-1.86821-21.485-0.13431-8.93365-12.0488-1.8215
187(3R_5S)-3_5-diacetoxy-1-(4-hydroxy-3_5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptane-72.842-38.842-2.0812-22.2686-0.148496-9.23619-11.8744-2.14241
188rosmarinic_acid_ethyl_ester-72.8251-46.8251-2.6009-23.9825-0.18752-9.98166-15.4203-2.4275
189sinalbin-72.8249-46.8249-2.60089-23.9825-0.163493-9.53571-15.4202-2.34919
1902-[(6Z.9Z_12Z)-heptadeca-6_9_12-trienyI]-6-hydroxybenzoic_acid-72.8145-42.8145-2.69684-24.2715-0.19706-10.1472-14.2715-2.60052
191cordyceamides_A-72.7738-48.7738-2.14041-22.4637-0.158027-9.42383-15.0554-2.14041
1921_3-O-dicaffeoyl_quinic_acid-72.7695-38.7695-1.86588-21.4582-0.133894-8.91702-11.4323-1.81924
19324-methylenecycloartanyl_linolate-72.7684-30.7684-1.48507-19.8859-0.10779-8.2951-8.40827-1.65383
194bis(7-hydroxyheptyl)_hexanedioate-72.7612-26.7612-2.79851-24.5608-0.194287-10.0944-9.03332-2.59861
1951_3-cyclopent-2-enyltridec-4-enoic_acid-72.7484-48.7484-3.63742-26.8007-0.26224-11.1545-17.9591-3.63742
196kuwanon_E-72.744-52.744-2.34658-23.1567-0.171374-9.67936-16.7901-2.34658
197kosamol_R-72.594-50.594-2.19982-22.6323-0.161122-9.46933-15.7735-2.13512
198tonkinochromane_K-72.5841-54.5841-2.01622-21.9823-0.147353-9.19066-16.531-1.96173
199kukoamine_A-72.465-26.465-1.90697-21.5543-0.136557-8.9507-7.87186-1.90697
200methyl_2-eicosenoate-72.4596-36.4596-3.15042-25.4792-0.223276-10.5441-12.8204-3.15042

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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