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
12_5-dihydroxy-3-[(10Z)-pentadec-10-en-1-yl][1_4]benzoquinone-94.3703-48.3703-2.85971-29.4215-0.204853-12.2191-15.0802-2.7756
2chrysophanol-8-beta-D-glucoside-91.704-65.704-2.9582-29.1923-0.212096-12.1275-20.9157-2.69718
3lacceroic_acid-88.9057-28.9057-2.61487-27.4433-0.185288-11.3563-8.92259-2.61487
4tonkinochromane_K-87.8183-69.8183-2.4394-26.5961-0.17828-11.1196-21.1447-2.37347
5officinaruminane_A-86.1967-58.1967-2.0523-24.7975-0.156239-10.5097-16.7423-2.21017
67_9_10-nonacosanetriol-86.1957-28.1957-2.69362-27.15-0.188707-11.1923-8.8811-2.53517
7kukoamine_A-85.8992-39.8992-2.26051-25.5502-0.161874-10.6101-11.8678-2.26051
8Sanggenol_A-85.4394-65.4394-2.75611-27.198-0.201283-11.3686-20.8314-2.58907
9regaloside_C-85.4106-53.4106-2.94519-27.8001-0.205131-11.438-17.3845-2.5882
10emodin-8-beta-Dglucoside-85.0126-57.0126-2.65665-26.7773-0.189604-11.1072-17.9579-2.57614
11cordyceamides_B-84.9231-58.9231-2.42637-25.9619-0.178217-10.8726-18.0134-2.42637
126_13-nonacosanediol-84.8403-28.8403-2.73678-27.0073-0.192482-11.148-9.18078-2.65126
13bis(7-hydroxyheptyl)_decanedioate-84.2135-30.2135-2.80712-27.1024-0.195569-11.152-9.72361-2.71657
14litherospermic_acid_dimethyl_ester-84.1298-52.1298-2.05195-24.398-0.148509-10.1676-15.1179-1.95651
15alpha-D-glucopyranose-1-hexadecanoate-83.932-41.932-2.89421-27.3188-0.200528-11.2204-13.6483-2.54339
16sophoranone-83.9288-65.9288-2.46849-25.907-0.182221-10.8678-20.3508-2.39797
17Cyclomulberrin-83.7563-71.7563-2.70182-26.6622-0.19921-11.1802-22.8423-2.61738
18octacosane-83.6203-33.6203-2.98644-27.5376-0.211834-11.3992-11.0717-2.98644
19schizotenuin_A-83.5531-41.5531-1.60679-22.3852-0.116928-9.34576-11.1327-1.6383
20squalene-83.4664-53.4664-2.78221-26.862-0.20323-11.2289-17.2071-2.78221
212-[{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-83.2647-67.2647-2.37899-25.4549-0.17471-10.6597-20.5635-2.37899
228-geranylapigenin-83.1696-65.1696-2.77232-26.7664-0.20462-11.2277-20.9735-2.68289
234-(2-docosyloxycarbonyl-vinyl)-benzoic_acid-83.1215-33.1215-2.30893-25.1736-0.166333-10.4745-10.031-2.30893
24tetracosanoic-2__3-dihydroxypropylester-82.9576-26.9576-2.67605-26.408-0.187389-10.8848-8.58144-2.67605
257_8_10-nonacosanetriol-82.783-24.783-2.58697-26.075-0.181236-10.7492-7.80615-2.58697
26tonkinochromane_J-82.7758-66.7758-2.75919-26.6397-0.202647-11.1562-21.4905-2.67019
271-methyl-2-pentadecylquinolin-4(1H)-one-82.5331-54.5331-3.05678-27.511-0.223321-11.5008-18.1777-3.05678
28kukoamine_B-82.4447-36.4447-2.1696-24.5227-0.155364-10.1834-10.8403-2.06112
29oldenlandoside_III-82.3954-50.3954-1.91617-23.5187-0.135175-9.7178-14.3847-1.91617
30trifolirhizin-6-malonate-82.214-60.214-2.10805-24.2433-0.150181-10.0501-17.7559-2.05535
31dotriacontane-82.1288-24.1288-2.56653-25.869-0.182165-10.7107-7.60011-2.56653
3211(S)_16(R)-dihydroxy-octadeca-9Z_17-dien-12_14-diyn-1-yl_acetate-82.0049-50.0049-3.41687-28.4295-0.246688-11.8379-17.3357-3.2802
33nonacosane-81.9278-29.9278-2.8251-26.6665-0.200425-11.0392-9.74112-2.8251
34compound5_Arisaema_amurense-81.8768-1.87679-1.57455-21.9361-0.110337-9.04373-0.502823-1.70577
351-O-3-O-beta-D-galactopyranosyl_glycerol-81.7479-33.7479-2.27078-24.7576-0.15947-10.2144-10.2207-2.27078
362-octylcyclopropene-1-octanoate-81.7243-49.7243-3.71474-29.166-0.264919-12.095-17.7458-3.71474
374-O-beta-D-glucosyl-5-O-methylvisamminol-81.6107-51.6107-2.47305-25.4434-0.17347-10.4932-16.0905-2.20569
381-methyl-2-((6Z_9Z)-pentadeca-6_9-dienyl)quinolin-4(1H)-one-81.3368-57.3368-3.01247-27.1123-0.222511-11.3756-19.1123-3.01247
3911-hydroxy-sec-O-beta-D-glucosylhamaudol-81.3253-49.3253-2.4644-25.3544-0.172141-10.4419-15.3779-2.19798
40tonkinochromane_C-81.2728-69.2728-2.39038-25.0872-0.17723-10.5392-21.3831-2.32208
41dia-aurantiamide_acetate-81.1761-59.1761-2.45988-25.308-0.182618-10.6365-18.4491-2.31932
42forsythiaside-80.9946-40.9946-1.84079-22.9424-0.129679-9.47532-11.6121-1.84079
43secologanin_dibutylacetal-80.9541-40.9541-2.24873-24.5172-0.156106-10.0762-12.4031-2.02385
44tonkinochromane_F-80.9412-62.9412-2.1876-24.2905-0.159756-10.1531-18.8887-2.1876
453_8-diprenyl-4_5_7-trihydroxyflavone-80.9009-64.9009-2.6967-26.0363-0.199039-10.9215-20.8871-2.60971
46oleic_acid_ester_of_coniferyl_alcohol-80.8978-38.8978-2.52806-25.4812-0.181943-10.5991-12.2521-2.52806
47kushenol_I_N-80.8372-54.8372-2.30963-24.7128-0.16752-10.3062-16.7643-2.24548
488_15-nonacosanediol-80.8082-24.8082-2.60672-25.7238-0.183334-10.6182-7.89723-2.52526
49triacontanol-80.7516-22.7516-2.60489-25.7058-0.18403-10.6267-7.24256-2.52349
50palmitic_acid_ester_of_coniferyl_alcohol-80.6035-40.6035-2.68678-25.9406-0.192557-10.7751-13.0674-2.60011
51Moralbanone-80.3857-54.3857-2.23294-24.3451-0.163847-10.1921-16.4709-2.23294
52anomalamide-80.2783-58.2783-2.43268-25.028-0.180598-10.5189-18.1692-2.36113
53phenethyl_alcohol_xylopyranosyl(1-6)glucopyranoside-80.2355-54.2355-2.76674-26.1156-0.194526-10.7788-17.653-2.43138
54kuwanon_S-79.9224-61.9224-2.66408-25.7214-0.195661-10.7716-19.9285-2.66408
55chrysophanol-8-O-beta-D-glucopyranoside-79.9082-55.9082-2.04893-23.5633-0.147852-9.81001-16.4862-1.94898
565-methoxybibenzyl-3_3-di-O-beta-D-glucopyranoside-79.8719-45.8719-2.048-23.5526-0.144549-9.73347-13.5267-2.048
57officinaruminane_B-79.762-59.762-2.65873-25.6698-0.199117-10.8202-19.2332-2.65873
58indole_glycoside-79.7035-51.7035-2.41526-24.8488-0.16906-10.2407-16.1194-2.27724
59trans-caffeic_acid_stearyl_ester-79.6114-35.6114-2.56811-25.3428-0.184021-10.5262-11.3362-2.56811
60kosamol_Q-79.5281-55.5281-2.40994-24.7942-0.174963-10.3434-17.3118-2.40994
61(2E_4Z_8E)-N-[9-(3_4-methylenedioxyphenyl)-2_4_8-nonatrienoyl]piperidine-79.487-67.487-3.17948-27.1842-0.234185-11.3951-23.0802-3.17948
62ethyl_rosmarinate-79.3376-57.3376-3.05145-26.7807-0.221407-11.1699-19.3545-2.93843
63panaxytriol-79.2767-51.2767-3.96384-29.2058-0.284781-12.1414-18.8905-3.60349
64methyl_rosmarinate-79.2516-55.2516-2.93524-26.4172-0.211714-10.9965-18.4172-2.83041
65beta-methoxylferruginoside_B-79.24-43.24-2.264-24.2245-0.155841-9.92789-13.2189-2.20111
663_4-dihydroxyphenethyl_alcohol-6-O-caffeoyl-beta-D-glucoside-79.0077-47.0077-2.32376-24.388-0.165137-10.1017-14.5103-2.32376
6720-O-(2E__4E-decadienoyl)ingenol-78.9606-54.9606-2.19335-23.9135-0.158353-9.95747-16.645-2.25602
68sec-O-beta-D-glucosylhamaudol-78.9586-50.9586-2.46746-24.8704-0.17299-10.2551-16.051-2.25596
696-(10??Zheptadecenyl)-salicylic_acids-78.9095-44.9095-2.92257-26.3032-0.21125-10.9568-14.9698-2.92257
70plantasioside-78.8554-54.8554-2.31928-24.341-0.165516-10.0964-16.9327-2.31928
716-O-trans-p-coumaroylgeniposide-78.849-48.849-2.07497-23.4532-0.147519-9.71583-14.5298-2.13105
72desrhamnosyl_isoacteoside-78.8303-46.8303-2.31854-24.3333-0.164766-10.079-14.4555-2.3888
73bulbocodin-78.7927-48.7927-1.87602-22.6674-0.140043-9.5443-14.0369-1.83239
74factor_L5-78.6903-36.6903-1.83001-22.4611-0.130527-9.31496-10.4728-1.91928
75methyl_behenate-78.6697-36.6697-3.14679-26.9047-0.221856-11.1146-12.5409-3.14679
76rosarin-78.5892-50.5892-2.61964-25.2924-0.183438-10.4249-16.2811-2.61964
776-O-trans-p-coumaroyl-geniposidic_acid-78.5356-50.5356-2.12258-23.5685-0.151185-9.76969-15.1657-2.18154
78lycopic_acid_C-78.482-54.482-2.06532-23.344-0.151095-9.7633-16.2053-2.01236
79iridobelamal_A-78.425-46.425-2.30662-24.2081-0.16521-10.0534-14.3304-2.52984
80isoangustone_A-78.3988-60.3988-2.52899-24.9568-0.185578-10.4484-19.2268-2.37572
816-[3-(2__4-dihydroxyphenyl)acryloyl]-7-hydroxy-2_2-dimethyl-8-(3-methyl-2-butenyl)-2H-benzopyran-78.3343-62.3343-2.61114-25.2103-0.192724-10.575-20.061-2.52691
82docosanoic_acid_ethyl_ester-78.0924-34.0924-3.00356-26.3604-0.211849-10.8913-11.508-3.00356
83(3S)-3-O-beta-D-glucopyranosyloxy-3_4-dihydro-2_2_8-trimethyl-2H_6H-benzo[1_2-b5_4-b]dipyran-6-one-78.079-52.079-2.51868-24.855-0.177277-10.2622-16.5784-2.16886
84neoglucobrassicin-77.9759-51.9759-2.51535-24.8222-0.162964-9.96943-16.5456-2.51535
85Amygdalinic_acid-77.8752-47.8752-2.35985-24.2788-0.163804-9.97794-14.9258-2.225
86D-mannitol_monohexadecanoate-77.8532-25.8532-2.68459-25.3402-0.185113-10.3911-8.41488-2.35919
87tricosane-77.8412-37.8412-3.3844-27.3716-0.239796-11.3263-13.3062-3.3844
88panaxydol_chlorohydrine-77.7273-51.7273-3.88636-28.635-0.261867-11.6522-19.0565-3.7013
89tetrapterol_I-77.7244-63.7244-2.68015-25.2983-0.198037-10.6158-20.7415-2.68015
90Kaempferol-3-O-coumaroylglucoside-77.7073-47.7073-1.80715-22.1805-0.130267-9.23107-13.6174-1.85017
91cuneataside_C-77.7047-45.7047-2.5066-24.7358-0.173288-10.1521-14.5492-2.35469
92Benzyl_Beta_-gentiobioside-77.6973-49.6973-2.58991-25.0053-0.179683-10.2748-15.9941-2.50636
93(3R)-3-hydroxy-12-[(1R_4R_5S)-4-hydroxy-5-methyl-piperidin-1-yl]-dodecanoic_acid-77.6747-49.6747-3.37716-27.313-0.23648-11.2577-17.4673-3.23644
94octadeca-1_9-dien-4_6-diyn-3_8_18-triol-77.6657-47.6657-3.69837-28.1507-0.267455-11.7283-17.2769-3.53026
952-[{3-hydroxy-2_2-dimethyl-8-(3-methyl-2-butenyl)}chroman-6-yl]-7-hydroxy-8-(3-methyl-2-butenyl)chroman-4-one-77.6172-63.6172-2.21764-23.7284-0.16286-9.93674-19.4485-2.21764
966-O-trans-cinnamoylgenipin_gentiobioside-77.5961-37.5961-1.61659-21.3514-0.114005-8.82133-10.345-1.61659
9710-O-benzoylscandoside_methyl_ester-77.5553-49.5553-2.15431-23.4879-0.152529-9.71683-15.008-2.21587
98catechin-3-O-gallate-77.5428-55.5428-2.42321-24.4244-0.175292-10.1769-17.4949-2.34978
99sodium_(E)-7-hydroxy-1_7-bis(4-hydroxyphenyl)hept-5-ene-3S-sulfonate-77.4938-53.4938-2.87014-25.8313-0.193537-10.5139-17.8313-2.76763
100monogalactosyldiacylglycerol-77.4239-7.42393-1.80056-22.0997-0.125097-9.08516-2.11906-1.98523
101(E)-[12]-shogaol-77.4135-45.4135-2.97744-26.1312-0.214729-10.877-15.3295-2.86717
102ethyl_nonadecanoate-77.3616-39.3616-3.36355-27.203-0.236909-11.2342-13.8409-3.36355
1039Z_17-octadecadiene-12_14-diyne-1_11_16-triol_1-acetate-77.3465-45.3465-3.22277-26.8145-0.232674-11.1655-15.7207-3.09386
104meso-hannokinol-77.3285-53.3285-3.36211-27.1913-0.244415-11.3484-18.7521-3.09314
105(2S)-1-O-palmitoyl-2-O-linolenoyl-3-O-bata-D-galactopyranosylglycerol-77.3012.69904-1.45851-20.5791-0.102652-8.496610.71854-1.5157
106(Z)-1-methyl-2-(tridec-8-enyl)quinolin-4(1H)-one-77.2877-55.2877-3.09151-26.432-0.227649-11.0789-18.9081-3.09151
1071_3-O-dicaffeoyl_quinic_acid-77.2573-43.2573-1.98096-22.7816-0.142151-9.46695-12.7557-2.03309
108(2S)-3-O-(9Z_12Z-octadecadienoyl)glyceryl-beta-D-galactopyranoside-77.1985-25.1985-2.1444-23.3798-0.14942-9.62076-7.63147-2.08645
109lobelanidine-77.1692-61.1692-3.08677-26.3915-0.227328-11.0623-20.9196-2.96805
110bulbocodin_D-77.1223-53.1223-2.2683-23.806-0.168937-10.016-16.3977-2.14229
111Cucurbitoside_A-77.1202-43.1202-2.02948-22.939-0.143743-9.4909-12.8259-1.92801
112Bassianin-77.0957-57.0957-2.65847-25.0937-0.194962-10.5036-18.5839-2.65847
1137-[(E)-7-hydroxy-3_7-dimethylocta-2_5-dienyloxy]-coumarin-76.9918-62.9918-3.34747-27.0729-0.244912-11.3231-22.1501-3.20799
114gallocatechin_gallate-76.9657-52.9657-2.33229-23.9953-0.167914-9.98222-16.5129-2.2637
115sedumoside_E3-76.9617-44.9617-2.19891-23.528-0.151323-9.64165-13.7453-2.19891
1164-(2-eicosyloxycarbonyl-vinyl)-benzoic_acid-76.9159-30.9159-2.26223-23.7423-0.163069-9.88102-9.54309-2.33079
117cerotic_acid-76.8934-32.8934-2.95744-25.9556-0.209168-10.7339-11.1033-2.95744
118Luteolin_7-diglucuronide-76.8593-44.8593-1.70798-21.6086-0.120569-8.93052-12.6119-1.70798
1193-hydroxy-glabrol-76.8577-60.8577-2.56192-24.7351-0.188158-10.3586-19.5858-2.56192
120yuanhuacine-76.8266-48.8266-1.63461-21.2885-0.118428-8.8748-13.5298-1.8292
121prim-O-beta-D-glucosylcimifugin-76.8012-42.8012-2.25886-23.7069-0.157878-9.7653-13.2118-1.96926
122carthamoside_B8-76.7733-48.7733-2.39916-24.1821-0.166745-9.94239-15.3626-2.32646
1235-O-caffeoylshikimic_acid-76.766-58.766-3.19858-26.6133-0.228961-11.0501-20.373-3.07064
1243_6-epoxy-1-(4-hydroxy-3-methoxyphenyl)-3_5-dodecadiene-76.7608-56.7608-3.48913-27.3946-0.25384-11.4361-20.257-3.48913
1255-ethoxyl-7-(4-hydroxy-3-methoxy-phenyl)-1-phenyl-3-heptanone-76.7498-52.7498-2.95192-25.9071-0.215321-10.8246-17.8059-2.95192
126bavachalcone-76.6756-60.6756-3.19482-26.5819-0.236391-11.1596-21.0351-3.06702
127chrysoeriol_7-rutinoside-76.6687-46.6687-1.78299-21.8841-0.125989-9.04738-13.321-1.82545
128L-(-)-alpha-monopalmitin-76.6418-36.6418-3.33225-26.9499-0.231901-11.0852-12.8845-3.06567
129tonkinensine_A-76.4949-70.4949-2.12486-23.1667-0.157233-9.72604-21.3496-2.18557
130dichotomine_D-76.4625-58.4625-3.18594-26.5081-0.232862-11.0832-20.2678-3.0585
131(+)-gallocatechin-76.3994-52.3994-2.31513-23.8187-0.166678-9.90877-16.3363-2.18284
132[4]-gingerdiol__(2E)-geranial_acetal-76.389-54.389-2.6341-24.8636-0.189761-10.3456-17.7029-2.6341
1332_5-dihydroxyl_4-caffeoyl-76.3872-48.3872-1.95865-22.5251-0.142903-9.41226-14.2684-1.81874
134glyceryl_monopalmitate-76.3464-36.3464-3.31941-26.846-0.231007-11.0425-12.7806-3.05386
1357-O-galloy1-D-sedoheptulose-76.3068-42.3068-3.05227-26.0966-0.210627-10.704-14.4687-2.93488
1363_4-di-o-caffeoylquinic_acid-76.2614-46.2614-1.95542-22.488-0.140319-9.34491-13.6416-2.06112
137demethyl_suspensaside_A-76.2519-44.2519-1.7733-21.7651-0.125304-8.99819-12.6311-1.733
138icariside_D1-76.2447-48.2447-2.62913-24.8167-0.183098-10.2102-15.703-2.54149
139malonyl-daidzin-76.1886-52.1886-2.11635-23.074-0.151949-9.59017-15.8055-2.11635
140trans-3_5_4-trihydroxystilbene-4-O-beta-d-(6-O-galloyl)-glucopyranoside-76.1639-44.1639-1.95292-22.4592-0.1404-9.33875-13.0231-1.9041
141gamma-tocotrienol-76.146-56.146-2.5382-24.5061-0.185443-10.2448-18.0695-2.5382
142sophoranochromene-76.1028-64.1028-2.23832-23.4913-0.165956-9.86881-19.7872-2.23832
143cordyceamides_A-76.1022-52.1022-2.2383-23.4911-0.165255-9.85484-16.0828-2.30613
144pipercide-76.0288-56.0288-2.92419-25.6638-0.213887-10.7328-18.9127-2.92419
145kielcorin-76.0281-64.0281-2.37588-23.9473-0.174217-10.0233-20.1676-2.37588
146americanol_A-76.0203-60.0203-3.16751-26.3548-0.230139-10.9972-20.8079-3.16751
1472-(p-hydroxyphenyl)-ethanol-1-O-beta-D-apiofuranosyl_(1-6)-O-beta-D-glucopyranoside-76.0034-48.0034-1.90009-22.2235-0.137559-9.26229-14.0363-1.90009
148octacosanol-75.9962-21.9962-2.62056-24.7358-0.185021-10.2236-7.1595-2.62056
1496-O-beta-glucosylaucubin-75.9831-43.9831-2.17095-23.2289-0.149436-9.51985-13.4461-1.99956
150osmanthuside_H-75.9633-45.9633-2.53211-24.4473-0.175673-10.0455-14.7924-2.45043
151psoralidin-75.937-67.937-3.03748-25.9701-0.225783-10.9194-23.2341-2.92065
152lucidumoside_D-75.9364-41.9364-1.89841-22.2039-0.13356-9.16625-12.2623-1.80801
1538-hydroxy-1-methoxy-(Z)-9-heptadecene-4_6-diyn-3-one-75.9277-49.9277-3.6156-27.5208-0.26147-11.4659-18.0968-3.6156
154tonkinochromane_E-75.8972-63.8972-2.05128-22.7768-0.1498-9.52039-19.1756-2.10826
155agrimonolide_6-O-glucoside-75.8961-51.8961-2.23224-23.4275-0.15929-9.71723-16.0192-2.10822
156lobeline-75.8475-61.8475-3.0339-25.9395-0.224769-10.8945-21.1516-2.91721
157Docosane-75.8341-37.8341-3.447-27.0639-0.244163-11.1979-13.5023-3.447
158Sanggenol_N-75.8262-63.8262-2.44601-24.1379-0.179488-10.1055-20.3179-2.44601
159sokurarinone-75.7953-53.7953-2.29683-23.6304-0.168228-9.88692-16.7716-2.16558
160[10]-gingerol-75.768-43.768-3.03072-25.9123-0.216182-10.7464-14.9684-3.03072
1611-methyl-2-tridecylquinolin-4(1H)-one-75.7142-51.7142-3.02857-25.8939-0.221698-10.8319-17.686-3.02857
1621_7-bis(3_4-dihydroxyphenyl)hepta-4E_6E-dien-3-one-75.6988-55.6988-3.15412-26.2433-0.231967-10.9952-19.3097-3.02795
1639-O-methylamericanol_A-75.6523-57.6523-2.9097-25.5367-0.211098-10.6506-19.4607-2.9097
1643_4_5-trihydroxyl_3-methoxyl_4-caffeoyl_lignan-75.6255-47.6255-1.99015-22.4944-0.14529-9.40136-14.1659-1.99015
165Melittoside-75.5851-37.5851-1.98908-22.4823-0.135831-9.18946-11.1795-2.15957
166montanic_acid-75.5833-27.5833-2.6994-24.8908-0.191027-10.2955-9.08363-2.6994
167isoacteoside-75.5768-35.5768-1.71766-21.4078-0.121005-8.84151-10.0774-1.71766
1682-(2__4-dihydroxyphenyl)-8_8-dimethyl-10-(3-methyl-2-butenyl)-8H-pyrano_[2_3-d]_chroman-4-one-75.5702-65.5702-2.51901-24.3207-0.185924-10.2018-21.1024-2.36157
169tonkinochromane_H-75.5682-59.5682-2.15909-23.102-0.159234-9.6881-18.2106-2.09912
170(Z)-aldosecologanin-75.5607-27.5607-1.42567-20.1158-0.0993274-8.27727-7.33722-1.54206
1712-undecyl-4(1H)-quinolone-75.5535-55.5535-3.43425-26.9637-0.252314-11.2932-19.8261-3.28493
172methyl_3_4-di-O-caffeoyl_quinic_acid-75.5469-43.5469-1.98808-22.471-0.142416-9.33248-12.9528-1.98808
173isoamericanin_A-75.4988-61.4988-3.14578-26.174-0.229963-10.9441-21.3204-3.01995
1742-hydroxy-6-(12-phenyldodecyl)benzoic_acid-75.4482-45.4482-2.69458-24.8464-0.19776-10.4027-14.9668-2.69458
175dichotomide_I-75.4399-63.4399-3.0176-25.8001-0.22231-10.8157-21.6961-3.0176
176aurantiamide-75.3714-55.3714-2.51238-24.2568-0.187268-10.2084-17.8202-2.43134
177(4-hydroxyphenyl)-ethyl-6-O-(E)-caffeoyl-beta-D-glucopyranoside-75.3083-45.3083-2.28207-23.4786-0.162851-9.73849-14.1256-2.15166
1784-phenethyl-1_7-diphenyl_-1-heptene-3__5-dione-75.2988-55.2988-2.59651-24.5088-0.196871-10.3734-17.9991-2.68924
1794-hydroxyimperatorin_4-O-beta_-D-glucopyranoside-75.2838-53.2838-2.35262-23.7129-0.16789-9.83579-16.7833-2.28133
180(3R)-3-hydroxy-12-[(1R_4R_5S)-4-hydroxy-5-hydroxymethyl-piperidin-1-yl]-dodecanoic_acid-3-O-beta-D-glucopyranoside-75.2702-31.2702-2.15058-23.0109-0.148579-9.44208-9.55964-2.09084
1812_alpha_3_alpha_19_alpha-trihydroxyurs-12-en-28-oic_acid_beta-D-glucopyranosyl_ester-75.2701-53.2701-1.63631-21.0073-0.115654-8.68563-14.8672-1.93
182(1-propylheptadecyl)-cyclohexane-75.2643-39.2643-2.89478-25.4057-0.206387-10.5347-13.2538-2.89478
183shancigusin_A-75.2245-51.2245-2.27953-23.4524-0.170004-9.87171-15.9701-2.21249
184Quercetin-3-O-caffeoylgalactoside-75.2231-35.2231-1.56715-20.6984-0.11218-8.5942-9.69201-1.47496
185plantainoside_D-75.2029-31.2029-1.67117-21.1428-0.117398-8.72389-8.7725-1.67117
1861_5-Dihydroxy-1_7-bis(4-hydroxyphenyl)-4_6-heptadien-3-one-75.1527-55.1527-3.13136-26.054-0.230294-10.9158-19.1204-3.00611
187dehydropipernonaline-75.146-63.146-3.00584-25.6996-0.221395-10.7728-21.5956-3.00584
1883_4-O-dicaffeoyl_quinic_acid-75.1282-41.1282-1.92636-22.1538-0.138234-9.20605-12.1279-1.8782
189isoerysenegalensein_E-75.0945-55.0945-2.4224-23.9049-0.177756-10.008-17.5383-2.27559
1905_4-dihydroxy-8-(3_3-dimethylallyl)-2-hydroxymethyl-2-methylpyrano[5_6-6_7]isflavone-75.0899-61.0899-2.42225-23.9035-0.178597-10.0233-19.4468-2.42225
191(3R)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol-75.0743-51.0743-3.2641-26.3987-0.23729-11.0176-17.9594-3.2641
192[10]-gingerdiol__cyclic_methyl_orthoester-75.0568-47.0568-2.58816-24.43-0.183711-10.1151-15.3164-2.50189
193RosA-75.0543-53.0543-2.8867-25.3348-0.20889-10.5574-17.9087-2.77979
194pipernonaline-75.0424-61.0424-3.0017-25.6642-0.219785-10.7367-20.8762-3.0017
195lobetyolin-74.9919-42.9919-2.67828-24.6961-0.189171-10.2085-14.1579-2.41909
1961-(3_4-Dimethoxyphenyl)-2-nonadecen-1-one-74.9859-30.9859-2.2723-23.3781-0.163475-9.72307-9.66035-2.2723
1973_5-O-dicaffeoyl_quinic_acid-74.9161-40.9161-1.92093-22.0913-0.137844-9.18007-12.0653-1.82722
198(5R)-7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-1-phenylheptan-3-one-74.8959-52.8959-2.99584-25.614-0.218727-10.7055-18.0901-2.99584
19912-gingerol-74.8806-38.8806-2.77336-24.9602-0.197818-10.3515-12.9602-2.77336
2009S__12S__13S-trihydroxy-10E-octadecenoic_acid-74.857-38.857-3.25465-26.3223-0.227222-10.8386-13.6634-2.99428

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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