Protein sequence
Chain A:
MGCSAKARWAAGALGVAGLLCAVLGAVMIVMVPSLIKQQVLKNVRIDPSSLSFNMWKEIPIPFXLSVXFFDVMNPSEILKGEKPQVRERGPXVXREFRHKSNITFNNNDTVSFLEXRTFQFQPSKSHGSESDXIVMPNILVLGAAVMMENKPMTLKLIMTLAFTTLGERAFMNRTVGEIMWGXKDPLVNLINKXFPGMFPFKDKFGLFAELNNSDSGLFTVFTGVQNISRIHLVDKWNGLSKVDFWHSDQCNMINGTSGQMWPPFMTPESSLEFXSPEACRSMKLMXKESGVFEGIPTXRFVAPKTLFANGSIXPPNEGFCPCLESGIQNVSTCRFSAPLFLSHPHFLNADPVLAEAVTGLHPNQEAHSLFLDIHPVTGIPMNCSVKLQLSLXMKSVAGIGQTGKIEPVVLPLLWFAESGAMEGETLHTFXTQLVLMPKVMHXAQXVLLALGCVLLLVPVICQIRSQVGAGQRAARADSHSLACWGKGASDRTLWPTAAWSPPPAAVLRLCRSGSGHCWGLRSTLASFACRVATTLPVLEGLGPSLGGGTGS

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
1pentagalloyglucose-127.334-57.3336-1.79343-30.7508-0.127746-12.7471-13.8459-1.65368
2compound1_Arisaema_amurense-126.059-42.0591-2.33443-33.3511-0.163689-13.7527-11.1274-2.1366
3compound3_Arisaema_amurense-123.76-47.7603-2.47521-33.5937-0.173331-13.8467-12.9641-2.25019
41-O-beta-Dglucopyranosyl-(2S_3R)-3-hydroxymethyl-N-(2-hydroxynonacosanoyl)-trideca-9E-sphingenine-122.755-24.7552-2.04592-31.3562-0.143028-12.9172-6.32338-1.9485
5(2S)-1-O-palmitoyl-2-O-oleoyl-3-O-bata-D-galactopyranosylglycerol-115.363-29.363-2.13635-30.5212-0.149609-12.5805-7.76849-2.06005
6compound5_Arisaema_amurense-114.793-34.7933-2.20756-30.755-0.154695-12.6795-9.32168-2.1258
7methyl_protogracillin-113.124-53.1236-1.46914-26.5903-0.102347-10.9411-12.487-1.5287
81-O-(beta-D-glucopyranosyloxy)-(2S_3R_4E_8Z)-2-[(2R)-2-hydroxynonadecanoylamino]-4_13-nonadecene-3-diol-112.668-28.668-2.08644-29.8082-0.1463-12.2918-7.58459-1.97663
9isoacteoside-112.037-72.0372-2.5463-31.7354-0.179381-13.1069-20.4051-2.38377
10lonijaposides_B1-111.874-13.8738-1.86456-28.5766-0.13005-11.7631-3.54387-1.89617
11ingenol_monoesters_L4-110.838-70.8375-2.57762-31.6371-0.184468-13.135-20.2197-2.84199
12ferocerebrosides_B-110.769-22.7692-1.97802-28.9527-0.13878-11.9414-5.95138-1.84615
13methyl_protoneogracillin-110.678-48.6784-1.41895-25.9039-0.0987062-10.6534-11.393-1.40099
14(2S)-1-O-palmitoyl-2-O-linolenoyl-3-O-[alpha-D-galactopyranosyl-(1-6)-bata-D-galactopyranosyl]glycerol-110.291-18.2913-1.7233-27.5728-0.120514-11.3599-4.57284-1.69679
154-phenethyl-1_7-diphenyl_-1-heptene-3__5-dione-109.853-89.8534-3.78805-35.7559-0.287215-15.1337-29.2461-3.78805
16compound2_Arisaema_amurense-109.649-29.6489-2.10863-29.3767-0.147762-12.1113-7.94341-2.03053
176_13-nonacosanediol-109.452-53.4516-3.5307-34.8419-0.248319-14.382-17.0153-3.31672
18monogalactosyldiacylglycerol-108.954-38.9537-2.53381-31.0994-0.176041-12.785-11.1188-2.53381
19hypoglaucin_G-108.579-46.579-1.42867-25.6335-0.0987874-10.5212-10.9965-1.46728
20verbascose-108.551-44.5513-1.90441-28.2061-0.128807-11.4922-11.5763-1.90441
21schizotenuin_A-107.846-65.8459-2.07396-28.8937-0.150925-12.063-17.6412-1.89203
22ceramide-107.821-23.821-2.24627-29.6681-0.158074-12.2487-6.55461-2.24627
2326-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-107.745-57.7446-1.65761-26.7973-0.115479-11.0263-14.3617-1.65761
24soya-cerebroside_II-107.392-27.3922-2.06523-28.7721-0.144721-11.862-7.33881-2.02627
25suspensaside_A_isomer-107.298-75.2984-2.38441-30.1663-0.17235-12.5661-21.1697-2.38441
26(2R)-2-hydroxy-N-[(2S_3S_4R_11E)-1_3_4-trihydroxydocos-11-en-2-yl]heneicosanamide-106.556-20.5557-2.17461-29.1191-0.153071-12.0231-5.61739-2.21991
27(2S)-3-O-(9Z_12Z-octadecadienoyl)glyceryl-beta-D-galactopyranoside-106.366-54.3664-2.95462-32.2134-0.205876-13.2558-16.4651-2.72734
28korepimedoside_A-106.116-70.1164-2.0022-28.2504-0.141732-11.6863-18.6664-1.92939
29(2S)-1-O-palmitoyl-2-O-linoleoyl-3-O-bata-D-galactopyranosylglycerol-105.649-23.6491-1.99338-28.1259-0.139923-11.6022-6.29586-2.03171
30dimeric_sulfur-containing_iridoid_glucoside-1-105.352-51.3515-1.72707-26.7628-0.115914-10.8761-13.045-1.69922
31chinenoside_III-105.35-59.3504-1.67223-26.4762-0.116923-10.9075-14.9157-1.52682
32compound4_Arisaema_amurense-105.288-21.2883-1.94978-27.8558-0.136718-11.4867-5.63218-2.14874
33lonijaposides_A1-105.137-21.1369-2.19035-28.9295-0.153694-11.9322-5.81604-2.10274
34tocopherol_Trimer_IVb-105.079-33.0786-1.12988-23.1928-0.0817076-9.66267-7.30105-1.41998
35(-)-pinoresinol_4_4-di-O-beta-D-glucopyranoside-104.757-68.7569-2.18244-28.825-0.153455-11.8973-18.9192-2.05406
36(2S)-1-O-palmitoyl-2-O-linoleoyl-3-O-[alpha-D-galactopyranosyl-(1-6)-bata-D-galactopyranosyl]glycerol-104.531-10.5307-1.63329-26.1327-0.113968-10.7586-2.63267-1.77171
37(2S)-1-O-palmitoyl-2-O-linolenoyl-3-O-bata-D-galactopyranosylglycerol-104.461-24.4606-1.97095-27.8095-0.138719-11.4819-6.5119-2.04825
38(2S)-1-O-linolenoyl-2-O-linolenoyl-3-O-[alpha-D-galactopyranosyl-(1-6)-bata-D-galactopyranosyl]glycerol-104.426-14.4258-1.58221-25.84-0.111425-10.6709-3.56964-1.89865
39ferocerebrosides_A-104.139-20.1394-1.92851-27.5518-0.135226-11.3614-5.32823-1.82701
40(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-104.005-54.0051-1.40547-24.7729-0.0976405-10.1839-12.8635-1.57583
41rubrofusarin_triglucoside-103.775-33.7747-1.88681-27.2879-0.13125-11.2226-8.88119-1.85312
42(25R_22)-hydroxylwattinoside_C-103.594-51.5944-1.56961-25.6343-0.109159-10.5417-12.767-1.56961
43tetragalloyglucose-103.588-45.588-1.75573-26.6088-0.124708-11.0197-11.7103-1.59366
44bupleuroside_XII-103.447-55.4474-1.54399-25.47-0.107858-10.4897-13.6518-1.49924
45asiaticoside-B-103.354-55.3536-1.49788-25.1986-0.104281-10.3662-13.4957-1.75176
46(2S)-1-O-palmitoyl-2-O-palmitoyl-3-O-[alpha-D-galac-topyranosyl-(1-6)-bata-D-galactopyranosyl]glycerol-103.241-9.24133-1.66518-26.0849-0.115589-10.7203-2.33491-1.63875
47squalene-102.59-72.5896-3.41965-33.0164-0.249792-13.8016-23.3615-3.41965
48lithospermic_acid_B-102.505-60.5045-1.97124-27.4626-0.143441-11.4653-16.2101-1.89823
49gypenoside_XLVIII-102.442-44.4424-1.3659-24.2918-0.0950973-9.99331-10.5385-1.57604
501-O-3-O-beta-D-galactopyranosyl_glycerol-102.301-54.3006-2.84168-30.9821-0.199563-12.7824-16.4451-2.69212
51kukoamine_B-101.982-55.9816-2.68373-30.3338-0.19218-12.5965-16.6514-2.48736
52lycopic_acid_A-101.705-61.7054-1.95587-27.2485-0.141931-11.3655-16.5319-2.07562
53(25S)-kingianoside_C-101.664-51.6637-1.56406-25.2849-0.108961-10.404-12.8493-1.61371
544_5-O-dicaffeoyl_quinic_acid-101.578-67.5777-2.60456-29.9532-0.1869-12.4471-19.9273-2.41852
55lonijaposides_A2-101.358-21.3581-2.20344-28.2882-0.154506-11.6651-5.96088-2.20344
561_2_3_6-tetra-o-galloyl-bata-d-glucose-101.196-49.1964-1.80708-26.4506-0.12833-10.9535-12.8589-1.77537
57neonuezhenide-101.181-55.1811-2.06492-27.6504-0.144-11.3812-15.0797-1.94579
58oleic_acid_ester_of_coniferyl_alcohol-101.038-59.0376-3.15743-31.8249-0.227239-13.2378-18.5957-3.06175
59salvianolic_acid_B-100.923-56.9228-1.94082-27.0388-0.140444-11.2675-15.2505-1.9042
601-O-beta-D-glucopyranosyl-_(2S_3R_4E_8Z)-2-[(2R-hydroxyoctadecanoyl)amido]-4_8-octadecadiene-_1_3-diol-100.92-16.92-1.86889-26.7001-0.131046-11.0101-4.47647-1.83491
61lucidumoside_B-100.715-64.715-2.6504-29.9571-0.185642-12.3487-19.2491-2.34221
62scorzoneroside_A-100.689-34.689-1.30765-23.6675-0.0909384-9.73279-8.15384-1.3793
63echinacoside-100.623-48.6231-1.82951-26.4592-0.127902-10.8999-12.7856-1.973
64(25S)-kingianoside_F-100.541-36.5415-1.30573-23.6328-0.0904825-9.707-8.58926-1.34055
65tuberoside_A-100.486-66.4864-1.59502-25.2538-0.111276-10.3961-16.7091-1.52252
66ardisianoside_J-100.442-54.4421-1.32161-23.7125-0.0922159-9.76215-12.8528-1.41468
67kukoamine_A-100.37-54.3701-2.64132-29.8545-0.189143-12.3975-16.1721-2.50925
68Paris_polyphylla_Smith._var._yunnanensis-1bmol2-100.264-42.2644-1.39256-24.1011-0.097238-9.92453-10.1593-1.43235
69Cucurbitoside_C-100.241-68.2411-2.70922-30.0824-0.191853-12.4457-20.4792-2.38669
70(3R)-3-hydroxy-12-[(1R_4R_5S)-4-hydroxy-5-hydroxymethyl-piperidin-1-yl]-dodecanoic_acid-3-O-beta-D-glucopyranoside-100.08-56.0802-2.85943-30.5956-0.197552-12.5543-17.1443-2.56616
71methyl_protodioscin-99.8559-45.8559-1.3494-23.7846-0.0939193-9.78365-10.9224-1.42651
72phytofluene-99.7616-61.7616-2.49404-29.1705-0.183758-12.229-18.0592-2.49404
731-o-octacosanoylgerol-99.5877-35.5877-2.84536-30.445-0.200046-12.5655-10.8795-2.69156
74bulbocodin-99.5747-69.5747-2.37083-28.6461-0.17698-12.0617-20.0156-2.31569
75Melittoside-99.4274-61.4274-2.61651-29.5741-0.178676-12.0881-18.2712-2.31226
76Vaccarosides_B-99.3593-31.3593-1.1164-22.2542-0.077786-9.15742-7.02377-1.52861
77paederoside_B-99.2856-51.2856-1.68281-25.5036-0.112978-10.3655-13.1738-1.65476
783-O-[6-O-(8Z-octadecenoyl)-beta-D-glucopyranosyl]-clerosterol-99.2652-41.2652-1.65442-25.3559-0.118278-10.5237-10.5406-1.68246
79forsythiaside-99.053-59.053-2.2512-28.0576-0.158592-11.5879-16.7272-2.10751
80timosaponin_B_IV-99.0329-39.0329-1.33828-23.5886-0.0929726-9.69701-9.29723-1.45637
81ardisianoside_I-98.8618-50.8618-1.30081-23.3395-0.0905974-9.60264-12.0075-1.31816
82genkwanine_G-98.6834-66.6834-2.14529-27.5417-0.153531-11.4348-18.6108-2.09965
83sophoranochromene-98.5194-86.5194-2.89763-30.4109-0.214839-12.7757-26.7067-2.81484
84isoerysenegalensein_E-98.5112-78.5112-3.17778-31.3592-0.233186-13.1288-24.9926-2.89739
85acankoreoside_A-98.4113-56.4113-1.44723-24.1106-0.101444-9.9412-13.8207-1.51402
861F-fructofuranosylnystose-98.3063-30.3063-1.75547-25.6952-0.118625-10.466-7.92144-1.92758
87sec-O-beta-D-glucosylhamaudol-98.2938-70.2938-3.07168-30.9606-0.215352-12.7663-22.1412-2.58668
88officinaruminane_B-98.2834-78.2834-3.27611-31.6305-0.245354-13.3327-25.1939-3.27611
89Rehmannioside_D-98.2452-52.2452-2.09032-27.2236-0.143088-11.1363-14.4771-1.85368
90plantainoside_D-98.1488-54.1488-2.18108-27.594-0.153219-11.3857-15.2236-2.00304
91quercetin-3-O-rhamnoside-7-O-(6-feruloylgluco-(1-3)-rhamnoside)-98.0621-54.0621-1.78295-25.7858-0.124342-10.6139-14.2158-1.63437
92(3R)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol-98.0448-74.0448-4.26282-34.4759-0.309894-14.3887-26.0367-3.77095
93madecassoside-98.0202-50.0202-1.42058-23.8982-0.0989-9.83126-12.1954-1.53157
94gladiatoside_C1-97.8985-73.8985-2.38777-28.3911-0.172814-11.8316-21.4309-2.27671
95E-6-O-p-coumaroyl_scandoside_methyl_ester-10-methyl_ether-97.7213-65.7213-2.44303-28.5739-0.173103-11.8239-19.217-2.50567
96cuneataside_C-97.647-65.647-3.1499-31.0841-0.217761-12.7575-20.8975-2.63911
97beta-hydroxylcalceolarioside_C-97.6147-55.6147-2.21852-27.6502-0.155797-11.4076-15.7533-1.99214
981-O-(-D-glucopyranosyloxy)-(2S_3S_4R_8Z)-2-[(2R)-2-hydro-xytricosanoylamino]-8-nonadecene-3_4-diol-97.5637-3.56366-1.68213-25.2045-0.117517-10.3807-0.920634-1.54863
99oldenlandoside_III-97.4533-65.4533-2.26635-27.8168-0.159879-11.4937-18.6828-2.03028
100deglucoruscoside-97.3342-53.3342-1.56991-24.5924-0.109734-10.1303-13.4754-1.62224
101sophoranone-97.3161-79.3161-2.86224-30.0394-0.211287-12.6013-24.4832-2.70323
102(E)-[12]-shogaol-97.2471-65.2471-3.74027-32.8261-0.269743-13.6637-22.0244-3.60174
103osmanthuside_H-97.0728-67.0728-3.23576-31.2409-0.22449-12.837-21.586-2.77351
104plantainoside_C-97.0246-57.0246-2.1561-27.2779-0.151932-11.2669-16.0321-2.02135
105melissic_acid-97.0091-41.0091-3.03153-30.5559-0.21473-12.6427-12.917-3.03153
106suspensaside_A-96.9139-66.9139-2.25381-27.6628-0.159776-11.4488-19.0997-2.20259
107tonkinochromane_H-96.9051-80.9051-2.76872-29.6249-0.204195-12.4236-24.7336-2.69181
1082_4_7-trihydroxy-6_8-bis(3-methyl-2-butenyl)flavanone-96.8886-80.8886-3.22962-31.1816-0.237197-13.0582-26.0324-3.02777
109kingianoside_C-96.8832-46.8832-1.49051-24.0959-0.103838-9.9148-11.6604-1.42475
110scorzoneroside_B-96.7726-42.7726-1.46625-23.9463-0.102396-9.8612-10.584-1.56085
111tonkinochromane_G-96.7721-74.7721-2.76492-29.5843-0.203052-12.389-22.8586-2.68811
112sulfoquinovosyldiacylglycerol-96.5652-18.5652-1.69413-25.0916-0.116895-10.2915-4.82401-1.69413
113gallotannin-96.5462-56.5462-2.14547-27.1434-0.152164-11.2355-15.8976-2.01138
114asiaticoside-96.3953-50.3953-1.41758-23.6167-0.0988565-9.72088-12.3468-1.58025
115octacosane-96.3412-46.3412-3.44076-31.7268-0.24406-13.1333-15.2609-3.44076
1161_2_4_6-tetra-o-galloyl-bata-d-glucose-96.2946-44.2946-1.71955-25.1694-0.122114-10.4229-11.5777-2.09336
1172-[{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-96.2705-80.2705-2.75059-29.4309-0.201999-12.3248-24.5395-2.60191
118codonopilates_B-96.1953-52.1953-1.92391-26.1114-0.139193-10.8803-14.168-2.0912
119suspensaside-96.1819-54.1819-2.13738-27.041-0.150149-11.1576-15.2329-2.09091
120specnuezhenide-96.1375-52.1375-2.00286-26.4532-0.14001-10.8972-14.3462-1.96199
121E-6-O-p-coumaroyl_scandoside_methyl_ester-96.0615-64.0615-2.46312-28.3266-0.174499-11.721-18.8905-2.28718
122emodin-8-beta-Dglucoside-96.0344-68.0344-3.00107-30.2489-0.214186-12.5472-21.4295-2.82454
1236-O-(7alpha-hydroxyswerosyloxy)_loganin-95.9534-55.9534-1.81044-25.5448-0.125808-10.5021-14.8959-1.81044
1246-O-trans-sinapoylgenipin_gentiobioside-95.9172-49.9172-1.80976-25.5351-0.126759-10.5258-13.289-1.91834
125kuwanon_S-95.8421-77.8421-3.19474-30.8448-0.234635-12.9172-25.0519-3.19474
126codonopilates_C-95.8064-53.8064-1.91613-26.0058-0.139036-10.8469-14.6053-2.08275
127demethyl_suspensaside_A-95.799-63.799-2.22788-27.3446-0.157425-11.3049-18.2106-2.12887
128(4E)-1_5-bis(4-hydroxyphenyl)-1-ethoxy-2-(methoxymethyl)-4-pentene-95.7736-73.7736-3.83095-32.7541-0.279698-13.6897-25.2302-3.54717
129ethyl_lithospermate_B-95.7619-49.7619-1.77337-25.3354-0.128428-10.5604-13.1654-2.03749
130alguds-95.7297-67.7297-2.27928-27.54-0.161559-11.3975-19.4848-2.22627
131procyanidin_B-4-95.6897-69.6897-2.27833-27.5285-0.165408-11.4841-20.0487-2.12644
1325beta-hydroxyresiniferonol-6alpha_7alpha-epoxy-12beta-acetoxy-9_13_14-ortho-2E-decenoate-95.6233-67.6233-2.27675-27.5094-0.162439-11.4097-19.4542-2.27675
1333_7_11_15-tetramethyl-2-hexadecen-1-ol-95.6202-67.6202-4.55334-34.6585-0.322475-14.3394-24.5096-4.34637
134nymphaeol-a-95.6002-75.6002-3.08388-30.4325-0.22522-12.7206-24.0659-2.98751
1353-O-(2E_4E-decadienoyl)-ingenol-95.5542-71.5542-2.65428-28.9389-0.191631-12.05-21.6704-2.65428
136tonkinochromane_B-95.5249-83.5249-2.80956-29.4865-0.207398-12.3693-25.7824-2.72928
137brownioside-95.4454-57.4454-1.56468-24.2463-0.109963-10.0058-14.593-1.61772
138isolindleyin-95.4204-65.4204-2.80648-29.4543-0.199441-12.2002-20.1939-2.51106
139bupleuroside_X-95.3895-51.3895-1.4453-23.604-0.101144-9.72704-12.7163-1.64465
1403_4_5-trihydroxyl_3-methoxyl_4-caffeoyl_lignan-95.3464-67.3464-2.50912-28.3602-0.183177-11.853-20.0318-2.38366
141digalactosyldiacylglycerol-95.3193-13.3193-1.76517-25.2183-0.12204-10.3503-3.52383-1.83306
1426-Tetra-O-galloyl-D-glucose-95.1326-43.1326-1.6988-24.8657-0.12064-10.2972-11.274-1.55955
14320-O-(2E__4E-decadienoyl)ingenol-95.0569-71.0569-2.64047-28.7883-0.190634-11.9873-21.5198-2.64047
144cuneataside_E-95.0508-65.0508-2.71574-29.0581-0.188384-11.9395-19.8867-2.37627
145neoglucobrassicin-95.0189-69.0189-3.06513-30.2475-0.198582-12.1484-21.9709-2.96934
146dimeric_sulfur-containing_iridoid_glucoside-3-94.9859-40.9859-1.55715-24.1295-0.104625-9.80961-10.4118-1.79219
147pheophytin_a-94.9718-50.9718-1.48393-23.743-0.109015-9.94394-12.743-1.5318
148dipsacoside_B-94.9188-44.9188-1.26558-22.5077-0.0882784-9.26516-10.6514-1.26558
149beta_-cyclogeraniol_diglycoside-94.903-66.903-2.87585-29.5875-0.198325-12.1333-20.8581-2.71151
150piceid-94.8638-72.8638-3.38799-31.2403-0.243006-12.9799-23.9953-3.06012
1513-feruoyl-4_5-dicaffeoylquinic_acid-94.857-50.857-1.82417-25.4137-0.131091-10.5658-13.6254-1.82417
1521_3_4_6-tetra-O-galloyl-beta-D-glucose-94.854-42.854-1.69382-24.7928-0.120287-10.267-11.2011-1.60769
153Lappaol__C-94.8486-62.8486-2.37122-27.7339-0.17103-11.5446-18.377-2.2583
154luteolin-7-monoglucoside-94.7885-72.7885-2.96214-29.8565-0.211407-12.3845-22.9269-2.7879
155Rehmannioside_B-94.7535-50.7535-2.01603-26.2561-0.138003-10.7405-14.0637-2.05986
156(3S)-3-O-beta-D-glucopyranosyloxy-3_4-dihydro-2_2_8-trimethyl-2H_6H-benzo[1_2-b5_4-b]dipyran-6-one-94.6797-68.6797-3.05418-30.1395-0.214969-12.4441-21.8629-2.70513
1578_9_10-triacetoxyheptadeca-1-ene-11_13-diyne-94.6726-60.6726-3.26457-30.8147-0.234057-12.8014-19.7482-3.26457
158lycopic_acid_C-94.5882-70.5882-2.48916-28.1347-0.182103-11.7669-20.996-2.2521
159methyl_3_4-di-O-caffeoyl_quinic_acid-94.5859-62.5859-2.4891-28.134-0.178307-11.6844-18.6158-2.30697
160Kaempferol-3-O-coumaroylglucoside-94.5806-64.5806-2.19955-26.9968-0.158553-11.2355-18.4337-2.01235
161tetrapterol_I-94.5414-80.5414-3.26005-30.772-0.240886-12.9127-26.2152-3.15138
1626-O-palmitoyl-bata-sitosterol-3-O-glucoside-94.4069-16.4069-1.71649-24.8246-0.121809-10.2777-4.31426-1.68584
16326-O-beta-D-glucopyranosyl-(25R)-5_alpha-furostane-2_alpha_3_beta_22_xi_26-tetraol_3-O-alpha-L-rhamnopyranosyl(1-_2)-beta-D-glucopyranoside-94.3991-46.3991-1.47499-23.5998-0.10249-9.70225-11.5998-1.65613
164eugeniin-94.3703-46.3703-1.40851-23.2351-0.100538-9.63831-11.4169-1.78057
165genkwanin-4-O-beta-D-rutinoside-94.3244-66.3244-2.24582-27.1357-0.158648-11.2175-19.0805-2.0069
166crocetin-94.1695-78.1695-3.92373-32.6467-0.288531-13.6774-27.0998-3.92373
167factor_L5-94.1534-52.1534-2.18961-26.8749-0.156176-11.1454-14.8865-2.24175
1682_5-dihydroxyl_4-caffeoyl-94.147-66.147-2.41402-27.762-0.176127-11.6006-19.5054-2.35367
169cibotiglycerol-94.141-42.141-2.41387-27.7603-0.162394-11.2904-12.4265-2.47739
1707_9_10-nonacosanetriol-94.1382-36.1382-2.94182-29.6517-0.206096-12.2236-11.3828-2.85267
171(3R)-3-hydroxy-12-1(1R_4R_5S)-4-hydroxy-5-methyl-piperidin-1-yl]-dodecanoic_acid-3-O-beta-D-glucopyranoside-94.1295-54.1295-2.76851-29.0558-0.191865-11.9348-16.7086-2.54404
172beta-methoxylferruginoside_B-94.1269-58.1269-2.68934-28.7756-0.185119-11.7931-17.77-2.54397
1733_8-diprenyl-4_5_7-trihydroxyflavone-94.0609-78.0609-3.13536-30.2716-0.231416-12.6981-25.1223-3.03422
174(z)-13-octadecenal-94.0361-64.0361-4.94927-35.2406-0.35292-14.6135-23.9979-4.94927
1754-(4-hydroxyphenyl)-2-butanone-4-O-beta-d-(6-O-galloyl-2-O-cinnamoyl)-glucopyranoside-94.0025-60.0025-2.1861-26.8318-0.158634-11.1916-17.1269-2.04353
17611-hydroxy-sec-O-beta-D-glucosylhamaudol-93.9699-61.9699-2.84757-29.2966-0.198906-12.0654-19.3201-2.53973
177Moralbanone-93.954-67.954-2.60983-28.4543-0.191503-11.9125-20.5801-2.40908
1783-O-galloyl-procyanidin_B-2-93.8399-57.8399-1.77056-24.9821-0.12844-10.419-15.3982-1.955
1795-methoxybibenzyl-3_3-di-O-beta-D-glucopyranoside-93.7961-59.7961-2.40503-27.6586-0.169749-11.4303-17.6327-2.28771
180(4E)-7-(4-hydroxyphenyl)-1-phenylhept-4-en-3-one-93.7723-77.7723-4.46535-33.9887-0.334483-14.3276-28.1893-4.26238
181salvianolic_acid_C-93.7256-67.7256-2.60349-28.3851-0.190727-11.8771-20.5109-2.34314
182Sanggenol_L-93.6886-79.6886-3.02221-29.824-0.22177-12.4861-25.3674-2.75555
183indole_glycoside-93.6329-65.6329-2.83736-29.1915-0.198605-12.0305-20.4621-2.53062
1841_3-O-dicaffeoyl_quinic_acid-93.5479-59.5479-2.39866-27.5854-0.172126-11.4632-17.5595-2.28165
185(R)-beta-Hydroxylcalceolarioside_C-93.5068-51.5068-2.12515-26.4866-0.14924-10.9276-14.5897-1.98951
186salvianolic_acid_L-93.4453-51.4453-1.79703-25.0355-0.130404-10.4424-13.783-2.17315
187(2S_3R)-3-hydroxymethyl-N-(2-hydroxynonacosanoyl)-trideca-9E-sphingenine-93.4429-7.44294-1.907-25.5357-0.134234-10.5435-2.03398-1.94673
188trifolirhizin-6-malonate-93.1989-71.1989-2.38972-27.4825-0.170247-11.3929-20.9951-2.32997
189Verbascoside-93.1734-53.1734-2.11758-26.3921-0.149651-10.9116-15.0618-2.02551
1907-(3_4-dihydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-4-en-3-heptanone-93.1402-71.1402-3.72561-31.8535-0.272041-13.3138-24.3296-3.32643
191ophiopojaponin_B-93.1389-45.1389-1.4553-23.2847-0.101343-9.57972-11.2847-1.63402
19220-O-(decanoyl)-ingenol-93.1217-65.1217-2.58672-28.2022-0.185255-11.7118-19.7223-2.73887
193Quercetin-3-O-caffeoylgalactoside-93.0677-53.0677-1.93891-25.6086-0.138791-10.6329-14.6021-1.86135
194diosmin-93.051-63.051-2.16398-26.5602-0.15291-10.9806-17.9971-2.02285
195segetalins_F-93.0497-57.0497-1.36838-22.7971-0.0974306-9.44877-13.9771-1.40984
196dichotomide_II-93.0347-81.0347-3.72139-31.8174-0.274159-13.3382-27.7135-3.57826
1973_5-di-o-caffeoylquinic_acid-93.0282-63.0282-2.38534-27.4322-0.17117-11.3995-18.5858-2.51428
1986-feruloylspinosin-92.9996-50.9996-1.66071-24.3081-0.118516-10.0828-13.3302-1.60344
199palmitic_acid_ester_of_coniferyl_alcohol-92.9766-52.9766-3.09922-29.9226-0.222115-12.4292-17.0494-3.09922
200quinquenoside_III-92.9423-40.9423-1.34699-22.6602-0.0939597-9.32802-9.98211-1.65968

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)
Send an email notice when De novo finished
Email :