Protein sequence
Chain A:
AQPFAHLTINAASIPSGSHKVTLSSWXHDRGWAKISNMTLSNGKLRVNQDGFXXLXANICFRHHETSGSVPTDXLQLMVXVVKTSIKIPSSHNLMKGGSTKNWSGNSEFHFXSINVGGFFKLRAGEEISIQVSNPSLLDPDQDATXFGAFKVQDID

Chain B:
AQPFAHLTINAASIPSGSHKVTLSSWXHDRGWAKISNMTLSNGKLRVNQDGFXXLXANICFRHHETSGSVPTDXLQLMVXVVKTSIKIPSSHNLMKGGSTKNWSGNSEFHFXSINVGGFFKLRAGEEISIQVSNPSLLDPDQDATXFGAFKVQDID

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
1hypoglaucin_G-136.705-74.7052-1.79875-32.2736-0.124377-13.2466-17.6365-1.87267
2tocopherol_Trimer_IVb-132.431-60.4305-1.42398-29.2299-0.102976-12.1779-13.3381-1.67634
36-O-palmitoyl-bata-sitosterol-3-O-glucoside-130.978-52.9777-2.38141-34.441-0.168994-14.259-13.9307-2.33889
4ferocerebrosides_A-127.832-43.8324-2.36727-33.8202-0.165992-13.9462-11.5966-2.20401
5ferotocotrimers_C-127.486-55.4863-1.38572-28.2402-0.100225-11.7661-12.2911-1.93161
6compound4_Arisaema_amurense-126.019-42.0187-2.33368-33.3404-0.163636-13.7483-11.1168-2.21085
7(2S)-1-O-palmitoyl-2-O-linoleoyl-3-O-bata-D-galactopyranosylglycerol-124.437-42.437-2.34787-33.1277-0.164805-13.6654-11.2976-2.26249
81-O-(beta-D-glucopyranosyloxy)-(2S_3R_4E_8Z)-2-[(2R)-2-hydroxynonadecanoylamino]-4_13-nonadecene-3-diol-124.414-40.4137-2.30396-32.9157-0.161552-13.5732-10.6921-2.22167
9(2S)-1-O-palmitoyl-2-O-palmitoyl-3-O-[alpha-D-galac-topyranosyl-(1-6)-bata-D-galactopyranosyl]glycerol-123.291-29.2914-1.98857-31.1508-0.138037-12.8023-7.40075-2.05486
10soya-cerebroside_II-122.439-42.4386-2.35459-32.8033-0.164998-13.524-11.37-2.35459
11(25S)-kingianoside_F-120.31-56.3098-1.56247-28.2794-0.108273-11.6156-13.2359-1.56247
12methyl_protogracillin-118.457-58.4575-1.53841-27.844-0.107173-11.457-13.7407-1.76802
13aspacochioside_A-118.003-72.0032-1.87307-29.6561-0.130382-12.1993-18.0955-1.78793
14digalactosyldiacylglycerol-117.656-35.6555-2.17881-31.1278-0.150638-12.7757-9.43327-2.21992
15ferocerebrosides_B-117.22-29.2201-2.09322-30.6389-0.146862-12.6368-7.63752-1.98678
16chinenoside_III-116.917-70.9166-1.85582-29.383-0.129759-12.105-17.8225-1.88575
1726-O-beta-D-glucopyranosyl-(25R)-furost-4-ene-3_beta_33_xi_26-triol_3-O-alpha-L-rhamnopyranosyl(1-2)-beta-D-glucopyranoside-116.429-70.4286-1.84807-29.2603-0.128929-12.0455-17.6998-1.73774
183-O-[6-O-(8Z-octadecenoyl)-beta-D-glucopyranosyl]-clerosterol-116.21-58.2102-1.93684-29.6843-0.138469-12.3201-14.869-2.07518
19compound5_Arisaema_amurense-116.02-36.0198-2.23115-31.0836-0.156348-12.815-9.6503-2.18905
20kingianoside_F-115.791-51.7907-1.50378-27.2172-0.104206-11.1793-12.1737-1.52356
21(2S)-1-O-linolenoyl-2-O-linolenoyl-3-O-[alpha-D-galactopyranosyl-(1-6)-bata-D-galactopyranosyl]glycerol-115.76-25.7601-1.75394-28.6447-0.123519-11.8291-6.37431-1.89771
22kansuiphorin_A-115.657-49.6566-1.96028-29.7089-0.139817-12.3207-12.7554-2.0653
23(2S)-1-O-palmitoyl-2-O-linolenoyl-3-O-bata-D-galactopyranosylglycerol-115.6-35.6003-2.18114-30.7752-0.153512-12.7063-9.47753-2.14075
24celogenamide_A-114.59-72.59-1.45051-26.7057-0.105012-11.1304-16.9174-1.50776
25lonijaposides_B2-114.5313.46936-1.52708-27.1582-0.106196-11.16820.822676-1.65986
26aspacochioside_B-113.672-67.6724-1.77613-28.4181-0.12368-11.6915-16.9181-1.77613
27bis(7-hydroxy-heptyl)_icosanedioate-113.633-39.6328-2.84082-33.2264-0.199053-13.698-11.5887-2.77153
286-O-stearoyl-bata-sitosterol-3-O-glucoside-113.258-31.2576-2.05923-29.7815-0.145375-12.3086-8.21931-1.98698
29lonijaposides_B1-113.085-15.085-1.88475-28.886-0.131458-11.8905-3.85326-1.82395
30lycopic_acid_B-111.833-71.8332-2.15064-29.9619-0.156064-12.4973-19.2453-2.37943
31(25R_22)-hydroxylwattinoside_C-111.7-59.6995-1.69242-27.6399-0.117699-11.3665-14.7726-1.74531
32ardisianoside_I-111.486-63.4857-1.46692-26.3197-0.102166-10.8288-14.9878-1.68918
33pentagalloyglucose-110.215-40.215-1.55232-26.6167-0.110572-11.0334-9.71186-1.5745
3426-O-beta-D-glucopyranosyl-(25R)-5alpha-furost-20(22)-en-12-one-2alpha_3beta_26-triol-3-O-beta-Dglucopyranosyl(1-4)-beta-D-galactopyranoside-110.085-60.0847-1.69361-27.3793-0.117987-11.2658-14.9438-1.66795
351-O-(-D-glucopyranosyloxy)-(2S_3S_4R_8Z)-2-[(2R)-2-hydro-xytricosanoylamino]-8-nonadecene-3_4-diol-110.071-16.0709-1.89777-28.4357-0.132582-11.7114-4.15175-1.83451
362_5-dihydroxyl_4-caffeoyl-110.018-82.0176-2.82096-32.442-0.205817-13.5561-24.1853-2.68336
37isoacteoside-109.352-69.3524-2.48528-30.975-0.175082-12.7928-19.6446-2.23168
38platycoside_G1-109.229-31.2293-1.11459-23.6918-0.0770589-9.72375-6.77362-1.10333
39paederoside_B-109.21-61.2104-1.85102-28.053-0.124271-11.4016-15.7232-1.98564
40cynanoside_K-108.805-72.8045-1.67392-27.0609-0.117621-11.1667-18.1073-1.64855
41codonopilates_B-107.977-63.9773-2.15955-29.3096-0.156241-12.2129-17.3661-2.34733
42compound3_Arisaema_amurense-107.78-31.7799-2.1556-29.256-0.15095-12.0588-8.6264-2.07269
43(2R)-2-hydroxy-N-[(2S_3S_4R_11E)-1_3_4-trihydroxydocos-11-en-2-yl]heneicosanamide-107.468-21.4682-2.19323-29.3685-0.154382-12.126-5.86675-2.10722
44lycopic_acid_A-107.436-67.4363-2.06608-28.7839-0.149928-12.0059-18.0673-2.10659
45factor_L5-107.328-65.3275-2.49599-30.6353-0.178029-12.7049-18.6469-2.61774
46compound2_Arisaema_amurense-107.212-27.2118-2.06177-28.7238-0.144478-11.8421-7.29048-2.14424
47codonopilates_A-106.879-62.8785-2.13757-29.0113-0.154651-12.0887-17.0679-2.32345
48cibotiglycerol-106.722-54.7219-2.73646-31.4702-0.184097-12.7992-16.1364-2.60297
491-O-beta-D-glucopyranosyl-_(2S_3R_4E_8Z)-2-[(2R-hydroxyoctadecanoyl)amido]-4_8-octadecadiene-_1_3-diol-106.717-22.7169-1.97624-28.2338-0.138573-11.6426-6.01015-1.97624
50lonijaposides_A1-106.698-22.6981-2.22288-29.3591-0.155976-12.1094-6.24562-2.17751
51dioseptemlosides_A-106.301-58.3007-1.66095-26.5752-0.115914-10.9413-14.5752-1.68731
52phytoene-106.232-66.2318-2.65579-31.0624-0.194952-13.0061-19.3663-2.65579
53methyl_protoneogracillin-106.074-44.0736-1.35992-24.8261-0.0945995-10.2102-10.3153-1.6319
54dipsacoside_B-105.898-55.8978-1.41197-25.1111-0.0984893-10.3368-13.2548-1.6292
55sulfoquinovosyldiacylglycerol-105.532-27.5317-1.85143-27.4215-0.127749-11.2471-7.15387-1.85143
56magnesium_tanshinoate_B-105.52-63.5199-2.02923-28.2705-0.147254-11.7918-17.018-1.99094
57malonyl-ginsenoside_Rb1-105.483-35.4826-1.25575-24.0854-0.0857743-9.84554-8.10195-1.3699
581_4-O-diferuloylsecoisolariciresinol-105.274-59.2745-2.02451-28.2047-0.147291-11.7745-15.8806-1.98631
59tetragalloyglucose-105.143-47.1428-1.78208-27.0082-0.12658-11.1851-12.1096-2.10286
60timosaponin_B_IV-105.089-45.0894-1.42013-25.0312-0.0986584-10.29-10.7398-1.61676
61beta-hydroxylcalceolarioside_C-104.92-62.9201-2.38455-29.7195-0.167456-12.2614-17.8226-2.28087
62clematichinenoside_AR2-104.917-44.9169-1.12814-23.1571-0.078503-9.52487-9.914-1.23432
63saikosaponin_u-104.899-26.8986-1.19203-23.5835-0.0826387-9.68815-6.0474-1.47744
64bata-cryptoxanthin_palmitate-104.867-52.8669-1.80805-27.0912-0.132533-11.3379-13.6576-1.87262
65(Z)-aldosecologanin-104.8-56.8001-1.97736-27.8999-0.137764-11.4803-15.1214-1.90546
6622-hydroxylwattinoside_C-104.771-52.771-1.58744-25.9254-0.110398-10.6614-13.0581-1.56375
67salvianolic_acid_A-104.732-74.7316-2.90921-31.7183-0.212253-13.2537-22.6327-2.61829
68manninotriose-104.596-60.5963-3.07636-32.2867-0.207353-13.1396-18.7048-2.68196
69acantrifoside_A-104.434-62.4344-1.55872-25.713-0.109112-10.5971-15.3721-1.71204
70salvianolic_acid_L-104.331-62.3311-2.00637-27.952-0.145595-11.6589-16.6995-2.17356
71phytofluene-104.316-66.3163-2.60791-30.5023-0.192148-12.7873-19.391-2.60791
721-O-beta-Dglucopyranosyl-(2S_3R)-3-hydroxymethyl-N-(2-hydroxynonacosanoyl)-trideca-9E-sphingenine-104.29-6.28979-1.73816-26.6394-0.121513-10.9741-1.60664-1.82965
73parishin_B-104.183-52.1832-2.04281-28.0936-0.143181-11.5832-14.0715-1.92932
74verbascose-104.083-40.0829-1.82602-27.045-0.123505-11.0191-10.4152-1.85862
7520-O-benzoyl-13-O-dodecanoateingenol-103.964-65.9636-2.21199-28.8082-0.159742-11.9967-18.2784-2.3103
76lonijaposides_A2-103.925-23.9253-2.25924-29.0047-0.158419-11.9605-6.67735-2.21118
77bis(7-hydroxyheptyl)_heptadecane-dioate-103.878-35.8776-2.8075-31.1737-0.196444-12.8458-10.7669-2.66353
78methyl_3_5-di-O-caffeoyl_quinic_acid-103.787-71.7866-2.73123-30.8707-0.195651-12.821-21.3525-2.47111
793_5-dicaffeoyl-4-malonylquinic_acid-103.693-67.6933-2.41147-29.5979-0.172686-12.291-19.3222-2.2542
803_5-O-dicaffeoyl_quinic_acid-103.662-69.6621-2.658-30.5679-0.190736-12.7025-20.542-2.35596
81neoeriocitrin-103.606-73.6058-2.4668-29.8058-0.173682-12.3076-21.1753-2.40944
82papyrioside_L-IIb-103.507-63.5071-1.52216-25.3591-0.106586-10.4523-15.5591-1.66947
83trans-3_5_4-trihydroxystilbene-4-O-beta-d-(6-O-galloyl)-glucopyranoside-103.452-71.4523-2.65262-30.506-0.190703-12.6847-21.0698-2.29894
843-feruoyl-4_5-dicaffeoylquinic_acid-103.447-59.4473-1.98937-27.7152-0.142962-11.5227-15.9269-2.02838
85timosaponin_BII-103.014-53.0136-1.60959-25.7534-0.111843-10.5876-13.2534-1.66151
86(25R__S)-5alpha-spirostan-3beta-ol_3-O-{O-beta-D-glucopyranosyl-(1-_2)-O-_[beta-D_-glucopyranosyl-(1-3)]-O-beta-D-glucopyranosyl-(l-_4)-_beta-D-galactopy-102.925-52.9249-1.39088-24.5156-0.0966264-10.0781-12.6062-1.6082
87deapioplatycodin_D-102.909-48.9093-1.35407-24.295-0.0941362-9.98977-11.5466-1.51337
88salvianolic_acid_B-102.801-58.801-1.97694-27.542-0.143057-11.4772-15.7537-2.39072
89cynanoside_L-102.632-54.6322-1.36843-24.3368-0.0956353-10.0245-12.9547-1.55503
903_4_5-trihydroxyl_3-methoxyl_4-caffeoyl_lignan-102.443-74.4432-2.69587-30.4711-0.196812-12.7352-22.1427-2.49862
91leonuriside_B-102.334-64.3342-2.49596-29.6774-0.172119-12.17-18.6572-2.22466
92Mulberofuran_Q-102.299-88.2988-2.32497-28.977-0.172647-12.1796-25.0114-2.43569
93chinenoside_II-102.249-50.249-1.42012-24.5781-0.0989731-10.1145-12.0786-1.67621
94methyl_protodioscin-102.218-48.2182-1.38133-24.3473-0.0961411-10.0151-11.4851-1.70364
95genkwanine_E-102.166-74.1656-2.22099-28.5136-0.159952-11.8631-20.699-2.61963
964-(2-docosyloxycarbonyl-vinyl)-benzoic_acid-102.105-52.1049-2.83625-30.9228-0.204321-12.8667-15.7802-2.83625
97gallotannin-101.788-61.7879-2.26195-28.6171-0.160425-11.8455-17.3713-2.21278
98(2S_3R)-3-hydroxymethyl-N-(2-hydroxynonacosanoyl)-trideca-9E-sphingenine-101.723-15.7227-2.07597-27.7983-0.146128-11.4777-4.29662-2.03445
9910-O-E-feruloylmonotropein-101.621-69.6214-2.54054-29.7143-0.179704-12.2888-20.3574-2.41956
100aspacochioside_C-101.379-57.3791-1.63515-25.6144-0.114289-10.5512-14.4974-1.68965
101deglucoruscoside-101.368-57.3676-1.63496-25.6115-0.114281-10.5501-14.4945-1.81014
102hellicoside-101.188-55.1884-2.19975-28.2409-0.154115-11.6422-15.4026-1.98409
103floranotoginsenosides_D-101.079-37.0792-1.32999-23.8629-0.0922884-9.80596-8.75373-1.68465
1043_4_5-tricaffeoylquinic_acid-101.072-61.0723-2.0627-27.6206-0.149168-11.5075-16.6896-1.9437
105bupleuroside_X-101.002-57.0016-1.53033-24.9927-0.107095-10.2993-14.105-1.55387
1061-O-3-O-beta-D-galactopyranosyl_glycerol-100.926-52.9263-2.80351-30.5659-0.196882-12.6107-16.0289-2.72774
107esculentoside_H-100.729-56.7291-1.50342-24.8007-0.105029-10.2142-13.9674-1.70727
108ceramide-100.606-16.6063-2.09596-27.6829-0.147496-11.4291-4.5694-2.14056
109sesamolinol_diglucoside-100.602-62.6025-1.9726-27.1281-0.138444-11.19-16.8811-1.86301
1106-O-trans-sinapoylgeniposide-100.575-66.5752-2.39465-28.934-0.169161-11.9608-19.1527-2.2858
111asiaticoside-B-100.548-52.548-1.45722-24.5145-0.10145-10.0848-12.8117-2.09475
1121-o-octacosanoylgerol-100.517-36.517-2.87191-30.7291-0.201913-12.6828-11.1636-2.71667
1132_5-dihydroxy-3-[(10Z)-pentadec-10-en-1-yl][1_4]benzoquinone-100.328-54.3282-3.04025-31.2789-0.217786-12.9905-16.9377-2.95083
114pheophytin_a-100.319-56.3191-1.56749-25.0798-0.115153-10.5038-14.0798-2.00638
115crocin-100.314-32.3139-1.4752-24.5768-0.10268-10.1097-7.91685-1.5674
116oleoyl_neocryptotanshinone-100.271-60.2706-2.3874-28.8463-0.173238-12.0318-17.3389-2.44562
117Rugosin_B-100.264-62.2644-1.79044-26.207-0.127474-10.8619-16.2746-1.89178
118caffeoyl_calceolarioside_C-100.231-46.2314-1.85614-26.5179-0.129717-10.9228-12.2313-1.78985
119timosaponin_BI-100.136-50.136-1.54055-24.905-0.107088-10.2402-12.4694-1.58946
120Vaccarosides_C-100.126-28.1263-1.10029-22.2605-0.076236-9.14293-6.25316-1.45111
12113-O-acetylphorbol-20-linoleate-100.114-56.1143-2.08571-27.5475-0.149674-11.4476-15.4404-2.1764
12226-O-beta-D-glucopyranosyl-5alpha-furost-25(27)-ene-3beta_12beta_22_26-tetraol-_3-O-beta-D-glucopyranosyl_(1-2)_[beta-Dglucopyranosyl(1-3)]-beta-D-glucopyranosyl_(1-4)-beta-D-gal-99.9988-23.9988-1.14941-22.5678-0.0794065-9.26009-5.41606-1.38887
123vina-ginsenoside_R6-99.9607-51.9607-1.47001-24.4902-0.102091-10.0666-12.7303-1.81747
124gypenoside_IX-99.9331-53.9331-1.56145-24.9833-0.108965-10.2857-13.4833-1.53743
125lithospermic_acid_B-99.911-57.911-1.92136-26.7678-0.139812-11.1752-15.5153-1.99822
126kukoamine_A-99.7842-53.7842-2.6259-29.6802-0.188039-12.3251-15.9978-2.4946
127Kaempferol-3-O-coumaroylglucoside-99.5975-69.5975-2.31622-28.4288-0.166963-11.8315-19.8657-2.31622
128(25S)-kingianoside_C-99.554-49.554-1.5316-24.7602-0.1067-10.1881-12.3247-1.55553
129litherospermic_acid_monomethyl_ester-99.5319-69.5319-2.4883-29.1033-0.180487-12.1373-20.3313-2.42761
13024-methylenecycloartanyl_linolate-99.5249-57.5249-2.03112-27.1978-0.147424-11.3452-15.7202-2.16358
131sodium_(E)-7-hydroxy-1_7-bis(4-hydroxyphenyl)hept-5-ene-3S-sulfonate-99.5002-75.5002-3.68519-33.1667-0.248497-13.4997-25.1667-3.43104
132bruceajavanone_A-99.4637-77.4637-2.16225-27.7595-0.155211-11.5368-21.6195-2.2103
1337_9_10-nonacosanetriol-99.3945-41.3945-3.10608-31.3073-0.217603-12.9061-13.0384-2.92337
134tonkinochromane_F-99.2756-81.2756-2.68313-29.7926-0.195943-12.4529-24.3908-2.68313
135cynanoside_Q3-99.2441-61.2441-1.52683-24.6831-0.107057-10.1783-15.2321-1.65407
136dichotomin_I-99.1585-73.1585-1.45821-24.2937-0.105023-10.1076-17.9237-1.77069
137toralactone_9-O-[beta-D-glucopyranosyl-(1-3)-O-beta-D-glucopyranosyl-(1-6)-O-beta-Dglucopyranoside]-99.1557-57.1557-1.87086-26.3973-0.130697-10.8718-15.216-1.90684
138neonuezhenide-99.0085-53.0085-2.02058-27.0566-0.140908-11.1368-14.4859-1.94134
139kansuiphorin_B-98.8994-28.8994-1.5453-24.7248-0.109979-10.2463-7.22485-1.70516
140ginsenoside_Rg3-98.8535-60.8535-1.79734-25.9939-0.125929-10.7161-16.0016-1.79734
141tonkinochromane_G-98.7604-76.7604-2.82173-30.1921-0.207224-12.6435-23.4665-2.82173
142compound1_Arisaema_amurense-98.694-14.694-1.82767-26.1112-0.128155-10.7673-3.88756-1.86215
143dotriacontane-98.6843-40.6843-3.08388-31.0836-0.218886-12.8698-12.8147-3.08388
144monogalactosyldiacylglycerol-98.6832-28.6832-2.29496-28.1679-0.159447-11.5798-8.18725-2.46708
145ethyl_lithospermate_B-98.6724-52.6724-1.82727-26.1055-0.132332-10.8814-13.9354-2.09941
146ophiopojaponin_B-98.6634-50.6634-1.54162-24.6658-0.107355-10.1479-12.6658-1.54162
147lonijaposides_B-98.6633-66.6633-2.5964-29.3468-0.183557-12.1347-19.8286-2.81895
148lycopic_acid_C-98.6054-74.6054-2.59488-29.3296-0.189837-12.2667-22.1909-2.52834
149quercetin-7-O-[beta-D-glucopyranosyl(1-6)-beta-D-glucopyranoside]-98.5151-62.5151-2.23898-27.9052-0.157244-11.5131-17.7079-2.29105
150saponin-98.4855-64.4855-1.61452-25.0186-0.113457-10.3242-16.3814-1.66925
151Moralbanone-98.4548-72.4548-2.73486-29.8174-0.200677-12.4831-21.9432-2.66094
152asiaticoside-98.4002-52.4002-1.44706-24.1079-0.100913-9.92306-12.838-1.5871
153saprosmoside_E-98.3141-48.3141-1.63857-25.113-0.110115-10.21-12.3412-1.92773
154Chikusetsusaponin_III-98.2676-52.2676-1.53543-24.5669-0.107149-10.1143-13.0669-1.61094
1551_3_4_6-tetra-O-galloyl-beta-D-glucose-98.1361-46.1361-1.75243-25.6507-0.124449-10.6223-12.059-1.75243
156dimeric_sulfur-containing_iridoid_glucoside-1-98.0658-44.0658-1.60764-24.9119-0.107898-10.1239-11.1942-1.60764
157(2S)-3-O-(9Z_12Z-octadecadienoyl)glyceryl-beta-D-galactopyranoside-98.0342-46.0342-2.72317-29.69-0.189748-12.2174-13.9416-2.64957
158yuanhuacine-97.8891-69.8891-2.08275-27.1249-0.150895-11.3079-19.3661-2.57603
159ergosta-7_22-diene-3beta-yl_palmitate-97.8757-57.8757-2.12773-27.3163-0.15364-11.375-16.1527-2.22445
1608_15-nonacosanediol-97.832-41.832-3.15587-31.143-0.221957-12.8551-13.3164-2.9646
161isomartynoside-97.7818-57.7818-2.12569-27.2901-0.149827-11.2729-16.1264-2.03712
1623_4-O-dicaffeoyl_quinic_acid-97.7412-63.7412-2.50619-28.8219-0.179841-11.977-18.796-2.38393
163schizotenuin_A-97.7376-55.7376-1.87957-26.1855-0.136779-10.9324-14.933-1.95475
164notoginsenoside_R2-97.7194-61.7194-1.80962-25.8533-0.126749-10.657-16.3289-1.77672
165narirutin-4-O-glucoside-97.6704-57.6704-1.87828-26.1675-0.131513-10.7853-15.4508-1.87828
1666-O-trans-p-coumaroyl-geniposidic_acid-97.6277-69.6277-2.63859-29.2981-0.187939-12.1447-20.8953-2.50327
167oleracein_D-97.6102-59.6102-1.99204-26.6745-0.140526-11.0217-16.29-1.91393
168cynanoside_R3-97.5816-61.5816-1.45644-24.0257-0.102388-9.91581-15.1621-1.71196
16920(S)-protopanaxatriol-6-O-alpha-L-rhamnopyranosyl(1-2)-beta-D-6-O-acetylglucopyranoside-97.5225-59.5225-1.68142-25.1939-0.117919-10.3896-15.377-1.71092
170Verbascoside-97.4965-57.4965-2.21583-27.6167-0.156595-11.4179-16.2863-2.21583
171lucidumoside_C-96.8825-58.8825-2.36299-28.0964-0.165736-11.587-17.0762-2.25308
172beta-tocotrienol-96.8278-76.8278-3.22759-31.1621-0.235811-13.0273-24.7255-3.22759
173Lappaol__C-96.7893-64.7893-2.41973-28.3014-0.17453-11.7808-18.9445-2.41973
174glehlinoside_A-96.7759-50.7759-2.01616-26.6289-0.143441-11.0341-13.9715-2.01616
175Paris_polyphylla_Smith._var._yunnanensis-1bmol2-96.7528-38.7528-1.34379-23.2569-0.0938323-9.57693-9.3152-1.44407
176echinacoside-96.6972-44.6972-1.75813-25.4269-0.122912-10.4747-11.7533-1.66719
177codonopilates_C-96.6103-54.6103-1.93221-26.2241-0.140202-10.9379-14.8235-2.19569
178ethyl_lithospermate-96.5963-64.5963-2.35601-28.0134-0.170819-11.6811-18.7332-2.24643
179phillyrin-96.5485-72.5485-2.54075-28.7178-0.180619-11.8965-21.5791-2.41371
180quercetin_3-(6-malonylglucoside)-96.5477-66.5477-2.47558-28.47-0.176364-11.8022-19.6236-2.19427
181ruberythric_acid-96.4551-72.4551-2.53829-28.69-0.180473-11.8856-21.5513-2.41138
182Kaempferol-3-O-coumaroylglucoside-7-O-hexoside-96.4418-54.4418-1.78596-25.5153-0.127121-10.5742-14.4035-1.89102
183Melittoside-96.431-58.431-2.53766-28.6828-0.173292-11.7239-17.38-2.35197
18426-O-beta-D-glucopyranosyl-(25S)-furost-4-ene-3_beta_22_xi_26-triol_3-O-alpha-L-rhamnopyranosyl(1-2)-beta-D-glucopyranoside-96.4094-50.4094-1.5064-24.1024-0.105128-9.92321-12.6024-1.63406
1853_3-di-O-galloyl-procyanidin_B-2-96.3494-50.3494-1.50546-24.0873-0.109152-10.0441-12.5873-1.60582
186lonijaposides_C-96.3393-66.3393-2.60376-28.9114-0.184391-11.9614-19.9084-2.60376
187oleic_acid_ester_of_coniferyl_alcohol-96.3367-54.3367-3.01052-30.3442-0.216666-12.6219-17.115-3.01052
188kosamol_R-96.3364-74.3364-2.91929-30.0344-0.213819-12.5663-23.1756-2.91929
189mimengoside_D-96.2879-56.2879-1.5045-24.072-0.105454-9.92512-14.072-1.57849
190cynanoside_G-96.2631-72.2631-1.68883-25.0131-0.118711-10.3229-18.7769-1.88751
191chrysophanol_triglucoside-96.2057-28.2057-1.78159-25.4528-0.124514-10.4843-7.4623-1.7492
192nonacosane-96.1968-44.1968-3.31713-31.3108-0.235332-12.9619-14.3855-3.31713
193geraniin-96.1694-62.1694-1.47953-23.9184-0.105611-9.92189-15.4622-1.78091
194segetalins_F-96.1573-60.1573-1.41408-23.5584-0.100685-9.76433-14.7385-1.74832
195loniceroside_C-96.1545-46.1545-1.29939-22.903-0.0906062-9.42683-10.9935-1.4793
196lacceroic_acid-96.1098-36.1098-2.82676-29.6671-0.200302-12.2765-11.1463-2.91242
197sophoranochromene-96.0262-84.0262-2.8243-29.6413-0.209403-12.4524-25.9371-2.74361
1986-O-trans-sinapoylgenipin_gentiobioside-95.9668-49.9668-1.81069-25.5483-0.126824-10.5313-13.3022-1.8817
199descurainoside-95.9569-57.9569-1.45389-23.7444-0.10175-9.78505-14.3414-1.49933
200AC2-95.9256-21.9256-1.11541-21.7321-0.0770274-8.91603-4.96729-1.29629

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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