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-90.5395-52.5395-2.26349-26.4739-0.166771-11.0985-15.3626-2.26349
2dotriacontane-86.6672-28.6672-2.70835-27.2985-0.192232-11.3026-9.02962-2.70835
3sophoranone-84.6646-66.6646-2.49014-26.1342-0.183819-10.963-20.578-2.56559
47_8_10-nonacosanetriol-84.2874-26.2874-2.63398-26.5489-0.184529-10.9445-8.28-2.63398
5tetragalloyglucose-83.7817-25.7817-1.42003-21.5211-0.100864-8.91274-6.62258-1.32987
6phytoene-83.5743-43.5743-2.08936-24.4373-0.153372-10.2321-12.7412-2.38784
7officinaruminane_A-82.764-54.764-1.97057-23.81-0.150017-10.0912-15.7548-1.97057
8nymphaeol-a-82.4487-62.4487-2.65964-26.246-0.194237-10.9707-19.8794-2.57652
9compound1_Arisaema_amurense-82.30611.69386-1.52419-21.7755-0.106875-8.97940.448138-1.52419
10oleic_acid_ester_of_coniferyl_alcohol-81.9413-39.9413-2.56067-25.8099-0.18429-10.7358-12.5807-2.48307
11squalene-81.7735-51.7735-2.72578-26.3171-0.199108-11.0011-16.6622-2.72578
12kukoamine_A-81.7325-35.7325-2.15086-24.3109-0.154022-10.0954-10.6284-2.09571
13factor_L4-81.5731-39.5731-1.89705-23.284-0.135309-9.65621-11.2956-2.33066
14(2S)-3-O-(9Z_12Z-octadecadienoyl)glyceryl-beta-D-galactopyranoside-81.387-29.387-2.26075-24.6483-0.157527-10.1427-8.89996-2.19965
15(-)-anabellamide-81.3245-57.3245-2.14012-24.1895-0.160536-10.2017-17.0508-2.14012
16acteoside_isomer-80.8601-40.8601-1.83773-22.9043-0.129464-9.45958-11.574-1.79689
17(3R)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptanes-80.7269-54.7269-3.10488-27.2496-0.225231-11.3646-18.4732-2.78369
18hellicoside-80.6994-34.6994-1.75433-22.5226-0.122909-9.28485-9.68432-1.75433
19beta-tocotrienol-80.5175-60.5175-2.68392-25.9129-0.19609-10.8329-19.4763-2.59734
20alpha-tocopherol-80.507-54.507-2.597-25.6279-0.186926-10.6605-17.3513-2.597
21gamma-tocotrienol-80.3716-60.3716-2.67905-25.866-0.195734-10.8133-19.4294-2.59263
22Moralbanone-80.3654-54.3654-2.23237-24.3389-0.163806-10.1896-16.4648-2.29616
234-phenethyl-1_7-diphenyl_-1-heptene-3__5-dione-80.2901-60.2901-2.76862-26.1334-0.209921-11.061-19.6237-2.76862
2412-gingerol-79.8653-43.8653-2.95798-26.6218-0.210986-11.0405-14.6218-2.85233
25cinchonain_Id_7-O-glc-79.801-51.801-1.81366-22.6043-0.129855-9.38623-14.673-1.62859
261-methyl-2-tridecylquinolin-4(1H)-one-79.7239-55.7239-3.18896-27.2652-0.233439-11.4056-19.0573-3.18896
27codonopilates_C-79.3967-37.3967-1.58793-21.5516-0.115222-8.98904-10.151-1.72602
28Sanggenol_A-79.3737-59.3737-2.56044-25.2671-0.186993-10.5615-18.9005-2.56044
296-O-(7alpha-hydroxyswerosyloxy)_loganin-79.3044-39.3044-1.49631-21.1125-0.103979-8.67987-10.4636-1.58609
302-[(9Z_12Z)-heptadeca-9_12-dienyl]-6-hydroxybenzoic_acid-79.2686-47.2686-2.93587-26.4229-0.213363-11.0266-15.7562-2.83102
31methyl_3_4-di-O-caffeoyl_quinic_acid-79.1769-47.1769-2.0836-23.5507-0.149259-9.7809-14.0325-2.0836
32soya-cerebroside_II-79.14640.853592-1.52205-21.2046-0.106657-8.742140.228691-1.58293
33kukoamine_B-79.146-33.146-2.08279-23.5415-0.149147-9.77592-9.85907-2.08279
34compound5_Arisaema_amurense-79.12370.876297-1.52161-21.1985-0.106627-8.739630.234774-1.55145
35[10]-gingerdiol-79.0706-45.0706-3.16282-27.0418-0.224315-11.1934-15.4139-3.04118
36oleoyl_neocryptotanshinone-78.8802-38.8802-1.8781-22.6926-0.136282-9.46509-11.1853-1.97201
37ethyl_lithospermate_B-78.4986-32.4986-1.45368-20.7681-0.105276-8.65668-8.59806-1.35342
38forsythiaside-78.4717-38.4717-1.78345-22.2278-0.12564-9.18018-10.8974-1.74382
39[10]-gingerdiol__cyclic_methyl_orthoester-78.3756-50.3756-2.70261-25.5102-0.191834-10.5624-16.3966-2.61252
40genkwanine_G-78.3603-46.3603-1.70348-21.8697-0.121912-9.07987-12.9388-1.86572
41Quercetin-3-O-caffeoylgalactoside-78.0388-38.0388-1.62581-21.4732-0.116379-8.91589-10.4668-1.56078
424-(2-docosyloxycarbonyl-vinyl)-benzoic_acid-77.9765-27.9765-2.16602-23.6155-0.156038-9.82621-8.47279-2.16602
43litherospermic_acid_monomethyl_ester-77.916-47.916-1.9479-22.7828-0.141289-9.5014-14.0107-1.812
44dehydro-beta-tocopherol-77.8806-51.8806-2.59602-25.0643-0.187823-10.4441-16.6967-2.51228
45genkwanine_E-77.8404-49.8404-1.69218-21.7246-0.121868-9.03857-13.9101-1.85334
46triacontanol-77.8367-19.8367-2.51086-24.7779-0.177387-10.2431-6.31466-2.51086
47dehydro-alpha-tocopherol-77.5426-51.5426-2.50137-24.6842-0.18089-10.2841-16.4076-2.50137
48gamma-tocopherol-77.5109-51.5109-2.5837-24.9453-0.186027-10.3777-16.5777-2.50035
49palmitic_acid_ester_of_coniferyl_alcohol-77.4445-37.4445-2.58149-24.924-0.18501-10.3528-12.0508-2.49821
50calceolarioside_C-77.4301-37.4301-1.8007-22.1014-0.12682-9.12716-10.6839-1.8007
511-(4-hydroxy-3-methoxyphenyl)-2-nonadecen-1-one-77.3687-33.3687-2.41777-24.3696-0.17399-10.1364-10.5105-2.34451
52beta-tocopherol-77.3563-51.3563-2.57854-24.8955-0.185656-10.357-16.528-2.49536
53indole_glycoside-77.3354-49.3354-2.3435-24.1105-0.164037-9.93648-15.3811-2.20958
5420-O-(2_3-dimethylbutanoyl)-13-O-dodecanoylingenol-77.2965-37.2965-1.68036-21.5728-0.119866-8.94687-10.4092-1.79759
55bulbocodin-77.1758-47.1758-1.83752-22.2023-0.137169-9.34845-13.5717-1.75399
56kuwanon_S-77.1749-59.1749-2.5725-24.8372-0.188935-10.4013-19.0442-2.5725
5713-O-tigloylphorbol-20-linoleate-77.0991-31.0991-1.51175-20.7902-0.108752-8.64661-8.38606-1.71331
58bis(7-hydroxyheptyl)_decanedioate-77.0393-23.0393-2.56798-24.7936-0.178908-10.202-7.41475-2.48514
59lycopic_acid_B-77.019-37.019-1.48114-20.6346-0.107481-8.60681-9.918-1.48114
60compound4_Arisaema_amurense-77.00656.99349-1.42605-20.3734-0.0999937-8.401221.85025-1.42605
61genkwanine_F-76.9978-46.9978-1.67386-21.4895-0.120169-8.93134-13.1167-1.83328
62lucidumoside_C-76.9768-38.9768-1.87748-22.3237-0.131684-9.20628-11.3035-1.74947
63sophoranochromene-76.9155-64.9155-2.26222-23.7422-0.167728-9.9742-20.038-2.33077
6420-O-benzoyl-13-O-dodecanoateingenol-76.7714-38.7714-1.63343-21.2732-0.117961-8.85888-10.7435-1.74481
65bis(7-hydroxyheptyl)_heptadecane-dioate-76.7527-8.7527-2.0744-23.0335-0.145148-9.49145-2.62669-1.96802
666-O-trans-p-coumaroylgeniposide-76.662-46.662-2.01742-22.8027-0.143427-9.44635-13.8793-2.07194
67methyl_heneicosanoate-76.6493-36.6493-3.19372-26.5728-0.225061-10.9759-12.7056-3.19372
68quercetin-3_7-O-beta-D-diglucopyranoside-76.6471-40.6471-1.74198-21.7109-0.121947-8.9479-11.5136-1.63079
696-hydroxy-[10]-shogaol-76.6299-46.6299-3.0652-26.2071-0.219907-10.8896-15.9472-2.9473
70piperrolein_B-76.5656-60.5656-3.06263-26.1851-0.22293-10.9331-20.7132-3.06263
71(E)-[12]-shogaol-76.5362-44.5362-2.9437-25.8351-0.212295-10.7537-15.0334-2.83468
72lobetyolinin-76.4567-32.4567-1.96043-22.5456-0.136881-9.28378-9.57084-1.96043
73officinaruminane_B-76.2233-56.2233-2.54078-24.5309-0.190283-10.3401-18.0943-2.54078
742-[{3-hydroxy-2_2-dimethyl-8-(3-methyl-2-butenyl)}chroman-6-yl]-7-hydroxy-8-(3-methyl-2-butenyl)chroman-4-one-76.2128-62.2128-2.17751-23.2991-0.159913-9.75693-19.0191-2.30948
75nonacosane-76.2099-24.2099-2.62793-24.8053-0.186437-10.2688-7.88-2.62793
76sodium_(E)-7-hydroxy-1_7-bis(4-hydroxyphenyl)hept-5-ene-3S-sulfonate-76.199-52.199-2.82219-25.3997-0.190303-10.3383-17.3997-2.62755
77D-mannitol_monohexadecanoate-76.1981-24.1981-2.62752-24.8015-0.181177-10.1702-7.87618-2.38119
786_13-nonacosanediol-76.1677-20.1677-2.45702-24.2466-0.172806-10.0085-6.42002-2.38024
79methyl_2-eicosenoate-76.1511-40.1511-3.31092-26.7773-0.234651-11.0813-14.1185-3.31092
80factor_L2-76.1394-54.1394-1.77068-21.733-0.1289-9.07453-15.4534-2.00367
818_15-nonacosanediol-76.0556-20.0556-2.45341-24.2109-0.172552-9.99372-6.38431-2.45341
82tonkinochromane_B-76.0509-64.0509-2.23679-23.4753-0.165117-9.84766-19.7712-2.23679
83Desmethylagrimonolide_6-O-beta-D-glucopyranoside-76.0232-52.0232-2.30373-23.7014-0.164396-9.83093-16.219-2.23598
84compound3_Arisaema_amurense-75.99690.00311279-1.51994-20.6287-0.106437-8.502780.000844942-1.51994
85dehydro-delta-tocopherol-75.929-49.929-2.61824-24.7139-0.189528-10.2998-16.2512-2.53097
86methyl_tricosanoate-75.8792-31.8792-2.91843-25.6133-0.205844-10.5827-10.7609-2.91843
872-[{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-75.8488-59.8488-2.16711-23.1878-0.15915-9.71033-18.2964-2.10691
88tonkinochromane_G-75.8116-53.8116-2.16604-23.1764-0.159072-9.70557-16.4508-2.16604
89alpha-D-glucopyranose-1-hexadecanoate-75.7878-33.7878-2.61337-24.668-0.18107-10.1317-10.9975-2.52626
903_4_5-trihydroxyl_3-methoxyl_4-caffeoyl_lignan-75.7204-47.7204-1.99264-22.5226-0.145472-9.41316-14.1942-1.89301
91(4-hydroxyphenyl)-ethyl-6-O-(E)-caffeoyl-beta-D-glucopyranoside-75.7105-45.7105-2.29426-23.604-0.16372-9.7905-14.251-2.16316
92lonijaposides_A2-75.69654.30354-1.64558-21.1263-0.115388-8.711721.20108-1.84626
93melissic_acid-75.5786-19.5786-2.36183-23.8058-0.167294-9.84976-6.16688-2.36183
947_9_10-nonacosanetriol-75.5447-17.5447-2.36077-23.7951-0.165389-9.80931-5.52625-2.36077
952-[(6Z.9Z_12Z)-heptadeca-6_9_12-trienyI]-6-hydroxybenzoic_acid-75.3856-45.3856-2.79206-25.1285-0.204018-10.5055-15.1285-2.69234
96(Z)-1-methyl-2-(tridec-8-enyl)quinolin-4(1H)-one-75.3799-53.3799-3.0152-25.7796-0.22203-10.8054-18.2557-3.0152
971_4-O-dicaffeoyl_quinic_acid-75.3451-41.3451-1.93193-22.2178-0.138633-9.23263-12.1918-1.98277
98delta-tocotrienol-75.3337-55.3337-2.59771-24.5201-0.189954-10.2536-18.0104-2.59771
993_4-O-dicaffeoyl_quinic_acid-75.3015-41.3015-1.93081-22.2049-0.138553-9.22729-12.179-1.88254
1006-O-palmitoyl-bata-sitosterol-3-O-glucoside-75.28732.71267-1.36886-19.7971-0.0971397-8.196220.713306-1.39421
1011-methyl-2-pentadecylquinolin-4(1H)-one-75.236-47.236-2.78652-25.0787-0.203576-10.484-15.7453-2.78652
1022_5-dihydroxy-3-[(10Z)-pentadec-10-en-1-yl][1_4]benzoquinone-75.2189-29.2189-2.27936-23.4507-0.16328-9.73933-9.10947-2.21232
103forsythoside_A-75.1624-35.1624-1.70824-21.2904-0.120341-8.79303-9.96004-1.67028
104[10]-gingerdione-75.0877-45.0877-3.00351-25.6796-0.215481-10.6704-15.4198-2.88799
105[10]-gingerol-75.0555-43.0555-3.00222-25.6686-0.214149-10.6454-14.7248-2.88675
106tonkinochromane_H-75.0476-59.0476-2.14422-22.9429-0.158138-9.62135-18.0515-2.42089
107ingenol_monoesters_L4-75.0029-35.0029-1.74425-21.4086-0.124828-8.88838-9.99112-1.87507
1081-O-3-O-beta-D-galactopyranosyl_glycerol-74.9584-26.9584-2.08218-22.7014-0.146225-9.366-8.16444-1.97259
1091-(3_4-Dimethoxyphenyl)-2-nonadecen-1-one-74.9514-30.9514-2.27125-23.3673-0.1634-9.7186-9.64959-2.27125
110tonkinochromane_K-74.9019-56.9019-2.08061-22.6843-0.152058-9.48414-17.2329-2.203
111oleoyl_danshenxinkun_A-74.897-34.897-1.82676-21.7205-0.133567-9.08259-10.1203-1.82676
112[8]-gingerdiol-74.894-44.894-3.25626-26.3353-0.230837-10.8993-15.7863-3.12058
113dia-aurantiamide_acetate-74.7176-52.7176-2.26417-23.2944-0.168088-9.79027-16.4356-2.26417
114desrhamnosyl_isoacteoside-74.646-42.646-2.19547-23.0416-0.15602-9.54401-13.1639-2.0735
115beta-methoxylferruginoside_B-74.6183-38.6183-2.13195-22.8116-0.146752-9.34885-11.806-1.96364
116(2S)-1-O-palmitoyl-3-O-beta-D-galactopyranosyl-snglycerol-74.6168-22.6168-2.19461-23.0326-0.151465-9.44776-6.98134-2.13191
117Pyrethrins-74.5735-56.5735-2.76198-24.8578-0.200227-10.3649-18.8578-2.76198
1184_5-di-O-caffeoyl_quinic_acid-74.4693-44.4693-2.01268-22.3483-0.144479-9.28795-13.3453-2.01268
1191-methyl-2-((6Z_9Z)-pentadeca-6_9-dienyl)quinolin-4(1H)-one-74.3914-50.3914-2.75524-24.7971-0.203511-10.4043-16.7971-2.86121
120tellimagrandin_I-74.3731-30.3731-1.32809-19.4396-0.0945563-8.05701-7.93888-1.28229
121(3S)-3-Acetoxy-1-(3_4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene-74.3593-50.3593-2.85997-25.1002-0.208639-10.4879-16.999-2.56412
122digalactosyldiacylglycerol-74.32717.67293-1.37643-19.6645-0.095163-8.070882.03-1.37643
1233beta-O-caffeoyl-2alpha-hydroxyolean-12-en-28-oic_acid-74.217-58.217-1.61341-20.7134-0.117096-8.64005-16.2479-1.61341
124cibotiglycerol-74.2117-22.2117-1.90286-21.8835-0.128016-8.90027-6.54978-1.95294
125ethyl_nonadecanoate-74.1873-36.1873-3.22553-26.0868-0.227188-10.7733-12.7247-3.22553
126iridobelamal_A-74.1797-42.1797-2.18176-22.8977-0.156267-9.50923-13.02-2.24787
127isocrenatoside-74.1618-42.1618-1.6855-21.0069-0.119124-8.68533-11.9427-1.64804
128Pentacosane-74.1368-30.1368-2.96547-25.3544-0.210218-10.4933-10.3066-2.96547
129cordyceamides_B-74.0957-48.0957-2.11702-22.6518-0.155495-9.48639-14.7034-2.05821
130demethyl_suspensaside_A-74.0741-42.0741-1.72265-21.1435-0.121725-8.7412-12.0095-1.76367
1312-hydroxy-6-(12-phenyldodecyl)benzoic_acid-74.0703-44.0703-2.64537-24.3926-0.194148-10.2127-14.5131-2.55415
1321-methyl-2-((4Z_7Z)-trideca-4_7-dienyl)quinolin-4(1H)-one-74.0238-54.0238-2.96095-25.3158-0.219338-10.6321-18.4759-2.96095
133phenolic_acid-74.016-48.016-2.38761-23.5616-0.171855-9.80101-15.285-2.38761
134magnesium_tanshinoate_B-73.975-31.975-1.4226-19.8191-0.103233-8.26665-8.56663-1.36991
135hexacosane-73.9625-27.9625-2.84471-24.9663-0.201702-10.3334-9.43884-2.84471
1362-O-Rhamnosyli_cariside_II-73.8918-43.8918-1.57217-20.4753-0.111507-8.47549-12.1624-1.57217
1374-(2-eicosyloxycarbonyl-vinyl)-benzoic_acid-73.8396-27.8396-2.17175-22.7927-0.156547-9.48582-8.5935-2.17175
138lobetyolin-73.8114-41.8114-2.63612-24.3073-0.186193-10.0478-13.7692-2.63612
1391-o-octacosanoylgerol-73.7811-9.78114-2.10803-22.5557-0.148207-9.30937-2.9902-2.04948
140penochalasin_A-73.7435-65.7435-1.89086-21.7455-0.13897-9.10869-19.3864-2.04843
1411_7-bis(3_4-dihydroxyphenyl)hepta-4E_6E-dien-3-one-73.7403-53.7403-3.07251-25.5643-0.225966-10.7107-18.6307-2.73112
142ingenol_monoesters_L5-73.674-33.674-1.71335-21.0293-0.122616-8.7309-9.61181-1.79693
143kuwanon_E-73.594-53.594-2.374-23.4273-0.173377-9.79247-17.0607-2.45313
144genkwanine_H-73.5528-51.5528-1.67165-20.8344-0.120844-8.67909-14.6028-1.88597
145dihexyl_7_7-oxydiheptanoate-73.486-21.486-2.37052-23.3929-0.16601-9.64231-6.83966-2.37052
146(2S_3R)-3-hydroxymethyl-N-(2-hydroxynonacosanoyl)-trideca-9E-sphingenine-73.364412.6356-1.49723-20.0487-0.105391-8.277983.453-1.70615
147sinalbin-73.2469-47.2469-2.61596-24.1214-0.164441-9.59097-15.5592-2.3628
148(1-propylheptadecyl)-cyclohexane-73.2103-37.2103-2.81578-24.7124-0.200755-10.2472-12.5605-2.81578
149(3R)-3-hydroxy-12-{(1S_4S)-4-[(1S)-1-hydroxyethyl]-pyrrolidin-1-yl}-dodecanoic_acid-3-O-beta-D-glucopyranoside-73.1969-31.1969-2.15285-22.5944-0.149198-9.28075-9.62984-2.09134
150oleuropein-73.1202-39.1202-1.92422-21.7492-0.135281-8.97644-11.6361-1.87488
151(2S)-1-O-palmitoyl-2-O-linoleoyl-3-O-bata-D-galactopyranosylglycerol-73.10638.89367-1.37936-19.4624-0.0968227-8.02842.36768-1.43346
1528_9_10-triacetoxyheptadeca-1-ene-11_13-diyne-73.103-39.103-2.52079-23.7941-0.180731-9.88479-12.7275-2.61082
153methoxy-[8]-gingerol-73.088-45.088-3.04533-25.3382-0.217229-10.5084-15.6311-2.92352
154n-octacosanoic_acid-73.0544-21.0544-2.43515-23.5111-0.172412-9.72643-6.77593-2.51912
1558_9-methylene_octadecanoate-73.0467-41.0467-3.32031-26.0691-0.235252-10.7873-14.6489-3.32031
156hydnocarpin-D-73.0413-57.0413-2.14827-22.5463-0.157278-9.43194-17.6074-2.14827
157trans-3_5_4-trihydroxystilbene-4-O-beta-d-(6-O-galloyl)-glucopyranoside-73.0298-41.0298-1.87256-21.535-0.134623-8.95447-12.0989-1.78122
158tetracosanoic-2__3-dihydroxypropylester-72.9868-16.9868-2.35441-23.234-0.164867-9.57651-5.40744-2.35441
159maesol-72.9742-38.9742-2.28044-22.9854-0.16487-9.57547-12.2761-2.21134
160plantasioside-72.8978-48.8978-2.14405-22.502-0.153011-9.33363-15.0937-1.97021
1611-Methyl-2-undecyl-4(1H)-quinolone-72.8842-52.8842-3.16888-25.6286-0.232509-10.7292-18.5959-3.16888
1625-methoxybibenzyl-3_3-di-O-beta-D-glucopyranoside-72.8605-38.8605-1.86822-21.4851-0.13186-8.87904-11.4592-1.86822
16320-O-(decanoyl)-ingenol-72.8592-44.8592-2.02387-22.0657-0.144945-9.16341-13.5858-2.42864
164(R)-beta-Methoxylcalceolarioside_C-72.8422-30.8422-1.61872-20.4792-0.113713-8.45005-8.67111-1.58353
165(3R_5S)-3_5-diacetoxy-1-(4-hydroxy-3_5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptane-72.7882-38.7882-2.07966-22.2521-0.148386-9.22936-11.858-2.14083
1665__5-dimethoxyhydnocarpin-D-72.7609-54.7609-2.02114-22.0359-0.147159-9.20156-16.5845-2.02114
1673_4-dihydroxyphenethyl_alcohol-6-O-caffeoyl-beta-D-glucoside-72.7235-40.7235-2.13893-22.4482-0.152002-9.29821-12.5705-1.9655
168(4E)-7-(4-hydroxyphenyl)-1-phenylhept-4-en-3-one-72.6629-56.6629-3.46014-26.3374-0.259187-11.1023-20.538-3.30286
169bulbocodin_D-72.6267-48.6267-2.13608-22.4183-0.15909-9.43217-15.01-2.13608
1703-hydroxy-glabrol-72.6048-56.6048-2.42016-23.3664-0.177747-9.78537-18.2171-2.34209
171belamcandol_B-72.6012-40.6012-2.90405-24.8293-0.20832-10.3167-13.8854-2.79235
172(6R_10S_11R)-26-x-hydroxy-(13R)-oxaspiroirid-16-enal-72.5691-46.5691-2.0734-22.1851-0.149114-9.22587-14.2367-2.26778
173kosamol_R-72.5652-50.5652-2.19895-22.6234-0.161058-9.46557-15.7645-2.13427
1743_4-di-o-caffeoylquinic_acid-72.4993-42.4993-1.85896-21.3786-0.133397-8.88391-12.5322-1.81248
175crenatoside-72.4651-40.4651-1.64693-20.5263-0.116398-8.48662-11.4621-1.64693
176salvianolic_acid_B-72.4025-28.4025-1.39236-19.3978-0.100755-8.08334-7.60948-1.4776
177Kaempferol-3-O-coumaroylglucoside-72.3617-42.3617-1.68283-20.6547-0.121306-8.59606-12.0916-1.68283
178methoxyhydnocarpin-D-72.3615-56.3615-2.12828-22.3365-0.155814-9.34416-17.3976-2.12828
1793-geranyl-3-prenyl-2_4_5_7-tetrahydroxyflavone-72.3609-48.3609-2.01003-21.9147-0.147503-9.17494-14.6463-1.9557
180monogalactosyldiacylglycerol-72.3417-2.34165-1.68236-20.649-0.116886-8.48879-0.668394-1.76443
181alpha-tocotrienol-72.3206-52.3206-2.33292-23.0219-0.17031-9.62176-16.6553-2.33292
182[10]-paradol-72.3095-42.3095-3.0129-25.0683-0.216184-10.4169-14.6679-2.89238
183(3R)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-72.3087-50.3087-3.14386-25.4262-0.230015-10.6344-17.6902-2.89235
18411_12-methylene_octadecanoate-72.2515-40.2515-3.28416-25.7853-0.232691-10.6698-14.3651-3.28416
185acacetin-7-O-alpha-L-rhamnopyranosyl_(1-6)-bata-D-glucopyranoside-72.2277-42.2277-1.71971-20.7788-0.121491-8.58982-12.1483-1.67972
1865-methoxyhydnocarpin-72.215-54.215-2.00597-21.8706-0.146055-9.13252-16.4192-2.06329
187neonuezhenide-72.2026-26.2026-1.47352-19.7312-0.102758-8.12158-7.16054-1.44405
188Ethyl_linoleate-72.1906-40.1906-3.28139-25.7636-0.234014-10.684-14.3433-3.28139
189lycopic_acid_C-72.1519-48.1519-1.89873-21.4612-0.138908-8.97582-14.3225-1.8038
190(6R_10S_11S_14S_26R)-26-hydroxy-15--72.1128-46.1128-2.12097-22.2597-0.153214-9.2706-14.2341-2.12097
1912_5-Dihydroxy-3-[(10Z)-pentadec-10-en-1-yl]cyclohexa-2_5-diene-1_4-dione-72.1128-42.1128-2.88451-24.6622-0.206944-10.2477-14.4024-2.88451
192shancigusin_B-72.0785-50.0785-2.25245-22.7033-0.169005-9.57569-15.7737-2.11995
193L-(-)-alpha-monopalmitin-72.0775-32.0775-3.13381-25.3449-0.21809-10.4251-11.2795-3.00323
194demethoxy-curcumin-72.0504-54.0504-2.88202-24.6409-0.21295-10.3399-18.485-2.66853
195(4E)-7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one-72.044-54.044-3.13235-25.3331-0.232119-10.6407-19.0037-3.00183
196oldenlandoside_III-72.0285-40.0285-1.67508-20.5596-0.118168-8.49512-11.4256-1.60063
197isoplantamajoside-71.9622-27.9622-1.59916-20.2317-0.112687-8.35655-7.8614-1.6355
198lonijaposides_B-71.9297-39.9297-1.89289-21.3951-0.133821-8.84667-11.8769-1.75438
1999_12-Octadecadienoic_acid__methyl_ester-71.9115-41.9115-3.42436-26.065-0.244213-10.8091-15.1912-3.42436
200chaetoglobosins_E-71.9086-65.9086-1.84381-21.2044-0.135512-8.88205-19.4351-2.11496

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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