Protein sequence
Chain A:
SHGLFKKLGIPGPTPLPFLGNILSXHKGFCMFDMECHKKXGKVWGFXDGQQPVLAITDPDMIKTVLVKECXSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQXGDVLVRNLRREAETGKPVTLKDVFGAXSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTRVDFLQLMIDSQNALSDLELVAQSIIFIFAGXETTSSVLSFIMXELATHPDVQQKLQEEIDAVLPNKAPPTXDTVLQMEXLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSXALHRDPKXWTEPEKFLPERFSKKNKDNIDPXIXTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESR

Chain B:
SHGLFKKLGIPGPTPLPFLGNILSXHKGFCMFDMECHKKXGKVWGFXDGQQPVLAITDPDMIKTVLVKECXSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQXGDVLVRNLRREAETGKPVTLKDVFGAXSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTRVDFLQLMIDSQNALSDLELVAQSIIFIFAGXETTSSVLSFIMXELATHPDVQQKLQEEIDAVLPNKAPPTXDTVLQMEXLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSXALHRDPKXWTEPEKFLPERFSKKNKDNIDPXIXTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESR

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
  Con.1068428.024432.02419.4556152.7541.4004663.5432154.18219.4556
1chrysophanol-8-beta-D-glucoside-60.53-34.53-1.95258-19.2686-0.139996-8.00483-10.992-1.95258
2luteolin_8-C-beta-glucopyranoside-59.4344-37.4344-1.85733-18.7207-0.132557-7.76532-11.7911-1.85733
33-hydroxy-5-_(methylsulfinyl)_pentyl_glucosinolate-58.8388-26.8388-2.10139-19.3766-0.126125-7.58652-8.83847-2.26303
4sec-O-beta-D-glucosylhamaudol-57.399-29.399-1.79372-18.0796-0.125755-7.45496-9.26011-1.73936
53_3-di-O-galloyl-procyanidin_B-2-57.151-11.151-0.892984-14.2877-0.0647447-5.95777-2.78774-1.14302
6dichotomine_B-56.6923-46.6923-2.83462-20.8856-0.209006-8.75794-17.2016-2.83462
7ethyl_lithospermate-56.3959-24.3959-1.37551-16.3551-0.0997292-6.81981-7.07493-1.44605
8segetalins_G-56.2288-38.2288-1.5197-16.8743-0.108421-6.99859-11.4725-1.7039
9magnesium_tanshinoate_B-56.1871-14.1871-1.08052-15.0534-0.0784096-6.27886-3.80095-1.12374
10Melittoside-56.17-18.17-1.47816-16.7074-0.100941-6.82902-5.40457-1.75531
11kuwanon_S-56.0279-38.0279-1.8676-18.0315-0.137164-7.55121-12.2385-1.932
126-O-stearoyl-bata-sitosterol-3-O-glucoside-55.926226.0738-1.01684-14.706-0.0717855-6.077936.85619-1.14135
13paederoside-55.712-33.712-1.85707-17.9298-0.124798-7.28957-10.8495-1.98971
14dianthins_F-55.6491-45.6491-1.39123-16.2719-0.101615-6.80182-13.3479-1.50403
15cibotiglycerol-55.4813-3.48133-1.4226-16.3603-0.095706-6.65392-1.02657-1.6318
16lithospermic_acid-55.4188-27.4188-1.421-16.3419-0.10331-6.82056-8.08526-1.53941
17bis(7-hydroxyheptyl)_hexanedioate-55.3984-9.3984-2.13071-18.6999-0.147925-7.68561-3.17246-2.13071
18emodin-8-beta-Dglucoside-55.0959-27.0959-1.72175-17.3541-0.12288-7.19847-8.53467-1.72175
193_4-dihydro-3-methoxypaederoside-55.0355-31.0355-1.71986-17.3351-0.115503-7.04629-9.77558-1.77534
20(2S)-3-O-(9Z_12Z-octadecadienoyl)glyceryl-beta-D-galactopyranoside-54.9691-2.96911-1.52692-16.6476-0.106394-6.85044-0.899206-1.8323
21Isobiflorin-54.914-38.914-2.19656-18.7803-0.154991-7.76052-13.3084-2.19656
228-acetoxycentellynol-54.8603-32.8603-2.74301-20.2107-0.199968-8.4429-12.1058-2.74301
23glucodichotomine_B-54.7507-32.7507-1.76615-17.4289-0.126332-7.23487-10.4256-2.0278
24tonkinochromane_E-54.6574-42.6574-1.47723-16.4027-0.107879-6.85611-12.8015-1.65628
25luteolin-7-O-beta-D-galactopyranoside-54.6527-32.6527-1.7079-17.2145-0.121892-7.14056-10.2849-1.7079
26nystose-54.3546-0.354588-1.20788-15.2815-0.081543-6.22233-0.0996902-1.50985
27segetalins_H-54.3364-30.3364-1.23492-15.3912-0.0889778-6.40454-8.59304-1.50934
28dictamnoside_K-54.3311-26.3311-1.6464-16.9386-0.113063-6.93647-8.20914-1.69785
29salvianolic_acid_A-54.3291-24.3291-1.50914-16.4538-0.110105-6.87529-7.36815-1.64634
30D-mannitol_monohexadecanoate-54.3029-2.3029-1.87251-17.6749-0.129117-7.24786-0.749565-1.87251
311-O-3-O-beta-D-galactopyranosyl_glycerol-54.2303-6.23026-1.5064-16.4238-0.10579-6.77604-1.88686-1.54944
323-O-beta-D-glucopyranosyl-14_19-dideoxyandrographo-lide-54.1764-34.1764-1.59342-16.7231-0.112731-6.91653-10.5495-1.74763
33flazine-54.1444-46.1444-2.3541-19.039-0.176207-8.02373-16.2259-2.3541
34dichotomine_C-54.1369-42.1369-2.57795-19.6225-0.189104-8.21414-15.273-2.57795
35luteolin-7-O-b-d-glucoside-54.0768-32.0768-1.6899-17.0331-0.120607-7.06532-10.1035-1.6899
36procyanidin_B-54.0416-28.0416-1.2867-15.5469-0.0934154-6.48572-8.06713-1.35104
37(20R__22R)-2beta__3beta__20__22__26-pentahydroxy-cholestan-7_12-dien-6-one-54.0354-32.0354-1.63744-16.8464-0.116806-6.98674-9.98754-1.80118
38beta-methoxyllipedoside_A-54.0322-14.0322-1.20072-15.1908-0.0846099-6.27445-3.94507-1.50089
39luteolin-7-O-glucoside-53.9743-33.9743-1.74111-17.1817-0.124834-7.13787-10.8151-1.79914
40dichotomine_D-53.9704-35.9704-2.24877-18.7105-0.164364-7.82298-12.4702-2.4532
41manninotriose-53.9573-9.95728-1.58698-16.6555-0.106966-6.7782-3.0736-1.74056
428-hydroxy-1-methoxy-(Z)-9-heptadecene-4_6-diyn-3-one-53.7843-27.7843-2.56116-19.4947-0.185216-8.122-10.0707-2.56116
43rufescidride-53.7795-47.7795-2.15118-18.3923-0.159942-7.7339-16.3404-2.15118
44Vaccarosides_D-53.669210.3308-0.679356-12.5078-0.0473179-5.146262.40765-1.16672
45benzyle_glucosinolate-53.6236-31.6236-2.06245-18.1008-0.131297-7.22752-10.6747-2.23432
466-Carboxyethyl-7-methoxy-5-hydroxybenzofuran_5-O-beta_-D-Glucopyranoside-53.5682-31.5682-1.91315-17.6409-0.134814-7.28647-10.396-1.91315
47hydroxy_saikosaponin_c-53.5315-7.53154-0.798978-13.1801-0.055697-5.42439-1.85435-0.991325
485-(alpha-D-glucopyranosyloxymethyl)-2-furancarboxaldehyde-53.4987-35.4987-2.67494-19.7091-0.1856-8.09881-13.0778-2.67494
49alpha-D-glucopyranose-1-hexadecanoate-53.469-11.469-1.84376-17.4035-0.127746-7.14799-3.73301-1.84376
506-O-beta-glucosylaucubin-53.4588-21.4588-1.52739-16.3429-0.105137-6.69779-6.56017-1.67059
51factor_L4-53.4037-11.4037-1.24195-15.2434-0.0885831-6.32166-3.25505-1.33509
52lonijaposides_B1-53.392644.6074-0.889876-13.6384-0.0620675-5.6140411.3944-1.00741
53(Z)-aldosecologanin-53.3379-5.33791-1.00638-14.1996-0.0701147-5.84288-1.42106-1.18529
54procyanidin_B2-53.2563-27.2563-1.26801-15.321-0.092058-6.39147-7.84121-1.33141
55aloesin-53.2434-35.2434-1.90155-17.5339-0.13501-7.26049-11.6062-1.97198
56orcinoside_A-53.2294-17.2294-1.29828-15.4368-0.0910593-6.36614-4.99662-1.29828
57stemosessifoine-53.2176-49.2176-1.90063-17.5255-0.137349-7.29983-16.2082-1.90063
58dictamnoside_N-53.1996-25.1996-1.66249-16.7568-0.115513-6.88889-7.93737-1.83447
59(3-methylthio)_propyl_glucosinolate-53.1789-27.1789-2.21579-18.4361-0.130834-7.17905-9.42241-2.41722
60neoglucobrassicin-53.1703-27.1703-1.71517-16.9258-0.111122-6.79797-8.64915-1.83346
61isototanshinone-53.1524-53.1524-2.65762-19.5815-0.201132-8.28277-19.5815-2.65762
62tetragalloyglucose-53.11034.88974-0.900174-13.6425-0.0639388-5.64991.25604-1.13001
63dichotomide_II-53.1051-41.1051-2.1242-18.1617-0.156493-7.61358-14.0578-2.1242
642-hexadecenoic_acid-53.0672-27.0672-2.94818-20.2489-0.209427-8.38613-10.3281-2.94818
65isopropyl_beta_-D-apiofranosyl-(1-6)-beta_-Dglucopyranoside-53.057-29.057-2.21071-18.3938-0.149731-7.49778-10.0735-2.41168
6611-oxo-kansenonol-53.0505-41.0505-1.56031-16.3756-0.112713-6.82001-12.6714-1.76835
67RA-XXIV-53.012-39.012-0.898509-13.6173-0.0651335-5.67786-10.0211-1.55918
68dimeric_sulfur-containing_iridoid_glucoside-2-53.0072-3.00722-0.883454-13.54-0.0593698-5.50484-0.768153-1.03936
69epigallocatechin-53.0022-25.0022-1.23261-15.1288-0.089153-6.3034-7.13655-1.29274
70dehydropipernonaline-53.0001-41.0001-2.12-18.1258-0.156149-7.59797-14.0218-2.20834
71kushenol_T-52.9992-28.9992-1.65622-16.6937-0.119775-6.95507-9.13417-1.65622
72osmanthuside_H-52.9794-22.9794-1.76598-17.0503-0.12252-7.00606-7.39545-1.9622
73neoprotosappanin-52.9775-34.9775-1.23204-15.1218-0.090629-6.33603-9.98389-1.43183
74tonkinochromane_G-52.9767-30.9767-1.51362-16.1956-0.111158-6.78221-9.46992-1.55814
75compound2_Arisaema_amurense-52.965927.0341-1.01857-14.1904-0.0713766-5.850367.24288-1.3581
767_9_10-nonacosanetriol-52.94985.05016-1.65468-16.6782-0.115922-6.875411.5907-1.65468
77beta-hydroxyisovalerylshikonin-52.9484-30.9484-1.89101-17.4368-0.13562-7.24452-10.1918-1.89101
78isorhoifolin-52.9317-26.9317-1.32329-15.4773-0.0940992-6.41219-7.87489-1.51234
792-hydroxy-6-(12-phenyldodecyl)benzoic_acid-52.9264-22.9264-1.89023-17.4296-0.138727-7.29741-7.55004-2.11706
808-hydroxy-(9E)-octadecenoic_acid-52.9216-20.9216-2.52007-19.182-0.177921-7.92801-7.58324-2.52007
81plantainoside_D-52.907-8.90702-1.17571-14.8745-0.0825926-6.13747-2.50416-1.39229
82beta-methoxylferruginoside_B-52.8779-16.8779-1.5108-16.1653-0.103995-6.62501-5.15974-1.60236
83benzyl_alcohol_xylosyl(1-6)glucoside-52.8674-28.8674-1.88812-17.4101-0.131384-7.16099-9.50653-2.03336
841F-fructofuranosylnystose-52.844215.1558-0.943646-13.8124-0.0637663-5.625943.96142-1.28888
85anemarsaponin_B-52.842-4.84203-0.838762-13.28-0.0585156-5.46693-1.21688-1.20096
86prolithospermic_acid-52.8047-38.8047-2.03095-17.8244-0.148213-7.44864-13.0986-2.51451
87Ganoderic_acid_zeta-52.7966-38.7966-1.42694-15.8443-0.102792-6.5926-11.6429-1.55284
88pipercide-52.7497-32.7497-2.02883-17.8058-0.148398-7.44656-11.0548-2.02883
89rumejaposide_C-52.7453-30.7453-1.55133-16.2813-0.110487-6.74879-9.49041-1.55133
90phellodensin-C-52.7433-40.7433-1.95346-17.5811-0.141646-7.33128-13.5811-1.95346
91toralactone_9-O-[beta-D-glucopyranosyl-(1-3)-O-beta-D-glucopyranosyl-(1-6)-O-beta-Dglucopyranoside]-52.7356-10.7356-0.995011-14.0393-0.0695109-5.78212-2.85803-1.19854
92casuariin-52.6953-22.6953-0.940987-13.7734-0.0673372-5.71829-5.93207-1.35116
93triacontanol-52.65995.34011-1.69871-16.7633-0.12001-6.929881.69992-1.69871
94xanthotoxol_8-O-beta_-D-glucopyranoside-52.6373-38.6373-2.02451-17.7679-0.143695-7.35658-13.0421-2.02451
95bruceene-52.6194-42.6194-1.87926-17.3284-0.133414-7.17514-14.0353-1.94887
96octa-1-en-3-yl_alpha-L-rhamnopyranosyl(1-6)-beta-D-glucopyranoside-52.6086-22.6086-1.87888-17.3249-0.129431-7.10205-7.44539-1.87888
97bis(7-hydroxyheptyl)_heptadecane-dioate-52.56415.436-1.42065-15.7745-0.0994044-6.500214.63234-1.546
98procyanidin_B-1-52.5616-26.5616-1.25147-15.1212-0.0908572-6.3081-7.64137-1.31404
992_alpha_3_alpha_19_alpha-trihydroxyurs-12-en-28-oic_acid_beta-D-glucopyranosyl_ester-52.5607-30.5607-1.14262-14.6693-0.0807603-6.06513-8.52925-1.31402
100benzyl_alcohol_xylosyl-52.5499-26.5499-1.81207-17.1043-0.125601-7.02607-8.64166-1.87678
101(3S)-3-O-beta-D-glucopyranosyloxy-3_4-dihydro-2_2_8-trimethyl-2H_6H-benzo[1_2-b5_4-b]dipyran-6-one-52.5477-26.5477-1.69509-16.7276-0.119309-6.90654-8.45098-1.75159
102kuwanon_E-52.5369-32.5369-1.69474-16.7241-0.123769-6.9906-10.3575-1.75123
103rumejaposide_A-52.5325-32.5325-1.59189-16.3779-0.113858-6.79839-10.1425-1.59189
104swertiamacroside-52.5292-22.5292-1.54498-16.2147-0.107546-6.6701-6.95429-1.81135
1051-methyl-2-((6Z_9Z)-pentadeca-6_9-dienyl)quinolin-4(1H)-one-52.5107-28.5107-1.94484-17.5036-0.143652-7.34405-9.50355-2.01964
106protosappanin_E-2-52.4981-36.4981-1.22089-14.9849-0.0895065-6.27163-10.4179-1.3461
107litherospermic_acid_monomethyl_ester-52.486-22.486-1.31215-15.347-0.0951758-6.40036-6.57495-1.45795
108caffeoyl_calceolarioside_C-52.48221.5178-0.971893-13.885-0.0679212-5.71930.401559-1.31205
109luteolin-7-O-beta-D-neohesperidoside-52.4689-22.4689-1.24926-15.0945-0.0882557-6.23996-6.46395-1.58997
110(3R_5S)-3-acetoxy-5-hydroxy-1_7-bis(4-hydroxy-3-methoxyphenyl)heptane-52.4668-22.4668-1.74889-16.8854-0.125378-7.0145-7.2305-1.87382
1116-O-(7alpha-hydroxyswerosyloxy)_loganin-52.4019-12.4019-0.988714-13.9504-0.0687059-5.73538-3.30163-1.69038
112sessilistemonamines_B-52.3989-46.3989-1.87139-17.2559-0.133844-7.16277-15.28-1.9407
113cinchonain_IIb-52.323-22.323-0.968945-13.8429-0.0706451-5.78304-5.90593-1.27617
1143_4-di-o-caffeoylquinic_acid-52.2529-22.2529-1.33982-15.4083-0.096144-6.40296-6.56193-1.41224
115glansreginin_B-52.2437-8.24369-1.33958-15.4056-0.0923791-6.31753-2.4309-1.58314
116rumejaposide_D-52.2214-28.2214-1.63192-16.4487-0.115948-6.81272-8.8892-1.68456
11713-hydroxy-(9E_11E)-octadecadienoic_acid-52.1742-22.1742-2.48448-18.9111-0.176605-7.83379-8.03725-2.48448
118kurarinol-52.1733-28.1733-1.58101-16.2659-0.114286-6.77584-8.78348-1.58101
119palmitoleic_acid-52.1512-26.1512-2.89729-19.8994-0.205813-8.24139-9.97856-2.89729
12012-O-(2-methylbutyroyl)phorbol-13-dodecanoate-52.117-12.117-1.15816-14.6524-0.082616-6.07679-3.40662-1.33633
1214-hydroxyglucobrassicin-52.1032-26.1032-1.73677-16.7684-0.11218-6.72793-8.40079-1.79666
122gemin_D-52.0738-18.0738-1.1572-14.6403-0.0820776-6.06021-5.08135-1.57799
1238-angeloyloxy-3_4-epoxy-bisabola-7(14)_10-dien-2-one-52.0702-38.0702-2.16959-18.0517-0.156638-7.51667-13.1982-2.16959
1242-octylcyclopropene-1-octanoate-52.0183-20.0183-2.36447-18.5644-0.168623-7.69857-7.14418-2.36447
125penochalasin_A-51.993-43.993-1.33315-15.3317-0.0979809-6.42209-12.9726-1.67719
126saikosaponin_f-51.9912-11.9912-0.799864-12.9308-0.0559574-5.3281-2.98234-1.03982
127Rehmannioside_D-51.9713-5.97126-1.10577-14.4012-0.075693-5.89107-1.65463-1.23741
128secologanin_dibutylacetal-51.9639-11.9639-1.44344-15.7375-0.100203-6.46788-3.62332-1.62387
12917-hydroxycryptotanshinone-51.9434-47.9434-2.25841-18.2651-0.166299-7.65567-16.8585-2.25841
130Amygdalinic_acid-51.9129-21.9129-1.57312-16.1847-0.109195-6.65147-6.8317-1.85403
131canthin-6-one_N-oxide-51.9108-51.9108-2.88393-19.8077-0.219752-8.39749-19.8077-2.88393
132lupinifolin-51.8232-41.8232-1.72744-16.6783-0.1275-6.99605-13.46-1.72744
133monogalactosyldiacylglycerol-51.810118.1899-1.20489-14.7885-0.0837118-6.079555.19208-1.29525
134deacetylasperulosidic_acid-51.7839-29.7839-1.91792-17.2613-0.133008-7.0918-9.92797-1.99169
135dichotomine_A-51.7828-45.7828-2.72541-19.4059-0.202873-8.16329-17.1574-2.72541
136oleoyl_danshenxinkun_A-51.7712-11.7712-1.26271-15.0139-0.092326-6.27818-3.41372-1.43809
137verbascose-51.757812.2422-0.908032-13.4488-0.061416-5.479553.18102-1.29395
13826-O-beta-D-glucopyranosyl-5beta-furost-20(22)-25(27)-dien-3beta_12beta_26-triol-3-O-beta-D-glucopyranosyl(1-2)-beta-D-galactopyranoside-51.7499-1.74986-0.808591-12.9375-0.0564323-5.32658-0.437464-1.05612
139osthenol-7-O-beta_-D-gentiobioside-51.702-21.702-1.32569-15.2459-0.0932355-6.29311-6.3995-1.66781
14010-O-succinoylgeniposide-51.6829-21.6829-1.56615-16.113-0.109397-6.63589-6.75998-1.84582
141eriodictyol_7-O-glucuronide-51.6657-31.6657-1.56563-16.1076-0.111502-6.6767-9.87228-1.56563
142Z-ligustilide-SG1a-51.6341-19.6341-1.51865-15.9383-0.104197-6.52493-6.06062-1.51865
143salvianolic_acid_D-51.6115-25.6115-1.72038-16.6101-0.123968-6.91196-8.24255-1.98506
1443-butenyl_glucosinolate-51.602-27.602-2.24356-18.145-0.138572-7.17248-9.70578-2.24356
145trifolirhizin-51.6018-35.6018-1.56369-16.0877-0.111597-6.67309-11.0994-1.84292
146Verbascoside-51.6012-11.6012-1.17275-14.6165-0.0828796-6.04304-3.28612-1.43337
147oldenlandoside_III-51.5939-19.5939-1.19986-14.7268-0.0846434-6.08504-5.59282-1.43316
1481_3-cyclopent-2-enyltridec-4-enoic_acid-51.5835-27.5835-2.57918-19.0035-0.185946-7.90926-10.1619-2.57918
149cuneataside_A-51.5751-37.5751-2.34432-18.4063-0.164104-7.58577-13.4099-2.34432
150ingenol_monoesters_L5-51.5196-11.5196-1.19813-14.7056-0.0857446-6.10545-3.28813-1.5612
151(+-)-monoacetyl_khellactone-51.4954-45.4954-2.3407-18.3778-0.169233-7.65609-16.2365-2.3407
152dimeric_sulfur-containing_iridoid_glucoside-1-51.4932.50704-0.844147-13.0809-0.0566558-5.315940.63687-1.47123
153methylpaederosidate-51.4608-23.4608-1.60815-16.2091-0.107556-6.57954-7.3897-1.66003
154chaetoglobosins_E-51.4543-45.4543-1.31934-15.1728-0.0969657-6.35556-13.4036-1.39066
155apiosylskimmin-51.432-27.432-1.60725-16.2-0.112693-6.68016-8.64052-1.6591
156isoamericanol_A-51.4169-35.4169-2.14237-17.8252-0.155656-7.43805-12.2784-2.14237
157rumejaposide_E-51.4145-31.4145-1.65853-16.3668-0.118361-6.78881-10.0002-1.65853
15817-hydroxytanshindiol_B-51.4043-45.4043-2.23497-18.0755-0.163539-7.56032-15.9657-2.33656
159(-)-epicatechin__gallate-51.3473-29.3473-1.6046-16.1734-0.116075-6.73893-9.24382-1.71158
160Ganoderic_acid_gamma-51.3352-35.3352-1.38744-15.4057-0.0995555-6.40175-10.6041-1.9013
161cnidimol_E-51.3205-37.3205-2.44383-18.6016-0.175588-7.73319-13.5272-2.44383
1625beta-hydroxyresiniferonol-6alpha_7alpha-epoxy-12beta-acetoxy-9_13_14-ortho-2E-decenoate-51.2764-23.2764-1.22087-14.7514-0.0871052-6.11824-6.69627-1.34938
163(Z_Z)-9_12-octadecadienoic_acid-51.2672-23.2672-2.56336-18.887-0.183472-7.84182-8.57172-2.56336
164(R)-heraclenol-51.2627-39.2627-2.33012-18.2948-0.168468-7.62149-14.0122-2.33012
165lathyrol_4-51.2361-45.2361-2.13484-17.7626-0.1532-7.38136-15.6825-2.22766
166oleuropein-51.234-17.234-1.34826-15.2392-0.0947889-6.28962-5.12614-1.55254
167L-(-)-alpha-monopalmitin-51.2323-11.2323-2.22749-18.015-0.155017-7.41008-3.94966-2.13468
1681-ketoisocyptotanshinone-51.2288-51.2288-2.22734-18.0138-0.165076-7.56666-18.0138-2.22734
1692-(2__4-dihydroxyphenyl)-8_8-dimethyl-10-(3-methyl-2-butenyl)-8H-pyrano_[2_3-d]_chroman-4-one-51.2225-41.2225-1.70742-16.4849-0.126022-6.91495-13.2666-1.70742
170[10]-gingerdiol-51.1954-17.1954-2.04781-17.5086-0.145236-7.24734-5.88073-2.13314
1715-(alpha-D-glucopyranosyl_-(1-6)-alpha-D-glucopyranosyloxym-51.1777-21.1777-1.65089-16.2915-0.11363-6.67654-6.74152-1.89547
172chrysophanol_triglucoside-51.145416.8546-0.947137-13.5314-0.0661948-5.573724.45917-1.18943
1739_12_15-octadecatrienal-51.1353-25.1353-2.69133-19.1633-0.194861-7.98709-9.41961-2.69133
174pseudostellarin_C-51.1113-31.1113-0.881229-13.2041-0.0628706-5.47638-8.03727-1.04309
175kukoamine_B-51.109-5.10898-1.34497-15.2021-0.0963128-6.31286-1.51964-1.38132
176hastatoside-51.1059-31.1059-1.82521-16.83-0.126387-6.91111-10.2437-1.89281
177Ganoderic_acid_epsilon-51.0922-35.0922-1.38087-15.3328-0.0990843-6.37144-10.5312-1.96508
178lonijaposides_A-51.0856-17.0856-1.24599-14.8151-0.0883016-6.13087-4.95492-1.59643
179tanshinone_VI-51.0845-43.0845-2.32202-18.2312-0.172403-7.66257-15.3761-2.32202
1802-tetradecenoic_acid-51.083-29.083-3.19268-20.2723-0.226693-8.39454-11.5416-3.19268
181gluconapin-51.0623-25.0623-2.2201-17.9552-0.136753-7.09108-8.81276-2.2201
182alloisoimperatorin-51.059-43.059-2.43138-18.5069-0.179597-7.76512-15.6072-2.43138
183Ganoderic_acid_delta-51.0317-35.0317-1.37923-15.3146-0.0989669-6.3639-10.513-1.54641
1844??O-methyl_myricetin_3-O-(6-O-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside-51.0264-19.0264-1.18666-14.5648-0.0833049-6.00833-5.43085-1.54626
185oxystemoninine-51.0137-45.0137-1.75909-16.6043-0.125189-6.88092-14.6514-1.82192
1866-(10??Zheptadecenyl)-salicylic_acids-50.994-16.994-1.88867-16.998-0.136517-7.08067-5.66465-2.12475
187alizarin-2-O-Glc-50.9549-34.9549-1.75707-16.5852-0.126645-6.90219-11.3774-2.12312
188majoroside-50.9517-30.9517-1.8871-16.9839-0.131197-6.98361-10.3172-2.21529
189lonijaposides_A1-50.939333.0607-1.06123-14.0165-0.0744652-5.781229.09701-1.37674
190chaetoglobosins_A-50.9353-44.9353-1.30603-15.0198-0.0963538-6.29944-13.2505-1.64307
191sinalbin-50.9136-24.9136-1.81834-16.7667-0.114302-6.66664-8.20447-1.88569
1925_5-Dihydroxy-d-sesamin-5-O-glucoside-50.9134-30.9134-1.30547-15.0133-0.0928256-6.21981-9.11573-1.45467
1933_8-dihydrodiligustilide-50.9127-40.9127-1.81831-16.7664-0.133112-7.01385-13.4732-1.81831
194ferocerebrosides_A-50.90333.097-0.942647-13.4672-0.066098-5.553398.75638-1.06048
1952-(2-phenylethyl)chromone-50.8835-44.8835-2.67808-19.0689-0.203305-8.07422-16.8204-2.67808
196pseudostellarin_G-50.8577-34.8577-0.861995-13.0639-0.062329-5.44253-8.95395-1.18274
197trans-sulfuric_acid_allyl_ester_3-allylsulfanyl-allyl_ester-50.8545-32.8545-3.3903-20.6205-0.203157-8.06919-13.3219-3.3903
198cornuside-50.8496-16.8496-1.37431-15.26-0.0964072-6.29353-5.05656-1.5409
199aloe-emodin-8-O-beta-d-glucopyranoside-50.8081-30.8081-1.63897-16.1738-0.116965-6.70875-9.8072-1.58775
2003-acetoxy-3-dihydrodemethoxy-[6]-shogaol-50.801-28.801-2.4191-18.4134-0.174942-7.67149-10.4392-2.4191

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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