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
1chrysophanol-8-beta-D-glucoside-60.5646-34.5646-1.9537-19.2796-0.140076-8.00941-11.003-1.9537
23_4-di-o-caffeoylquinic_acid-59.4965-29.4965-1.52555-17.5443-0.109472-7.29057-8.69792-1.80292
3segetalins_G-59.0105-41.0105-1.59488-17.709-0.113785-7.34482-12.3072-1.7882
4bis(7-hydroxyheptyl)_heptadecane-dioate-58.43549.56459-1.57934-17.5365-0.110508-7.226282.87033-1.77077
5kuwanon_E-58.1731-38.1731-1.87655-18.5183-0.137048-7.74055-12.1517-1.87655
6chrysophanol_triglucoside-57.979410.0206-1.07369-15.3394-0.0750397-6.318492.65111-1.38046
720-O-(2_3-dimethylbutanoyl)-13-O-dodecanoylingenol-57.5983-17.5983-1.25214-16.0752-0.0893191-6.66686-4.91155-1.3395
83_3-di-O-galloyl-procyanidin_B-2-57.4022-11.4022-0.89691-14.3506-0.0650294-5.98396-2.85056-1.17147
9trifolirhizin-6-malonate-57.1346-35.1346-1.46499-16.8478-0.104368-6.98428-10.3605-1.58707
10neoglucobrassicin-56.4575-30.4575-1.82121-17.9722-0.117992-7.21826-9.69559-2.01634
11compound5_Arisaema_amurense-56.433223.5668-1.08525-15.1194-0.0760491-6.233346.31393-1.41083
12anemarsaponin_B-56.264-8.26402-0.89308-14.14-0.062305-5.82096-2.07688-1.14825
13Z-ligustilide-SG1b-56.1208-26.1208-1.65061-17.3233-0.113251-7.09192-8.06295-1.70063
14emodin-8-beta-Dglucoside-55.7121-27.7121-1.741-17.5482-0.124255-7.27899-8.72877-1.68825
15tonkinochromane_H-55.6582-39.6582-1.59023-17.0153-0.117281-7.13557-12.1239-1.63701
16dianthins_F-55.6348-45.6348-1.39087-16.2677-0.101589-6.80006-13.3437-1.50364
17segetalins_H-55.5977-31.5977-1.26358-15.7485-0.0910432-6.55321-8.95032-1.54438
18(3-methylthio)_propyl_glucosinolate-55.5847-29.5847-2.31603-19.2701-0.136753-7.50382-10.2564-2.52658
19dichotomine_B-55.5788-45.5788-2.77894-20.4754-0.2049-8.58593-16.7914-2.77894
20lithospermic_acid-55.4008-27.4008-1.42053-16.3366-0.103277-6.81833-8.07993-1.58288
21digalactosyldiacylglycerol-54.661227.3388-1.01224-14.4615-0.0699843-5.935447.23294-1.18829
225-(alpha-D-glucopyranosyl_-(1-6)-alpha-D-glucopyranosyloxym-54.6244-24.6244-1.76208-17.3887-0.121283-7.1262-7.83873-1.95087
23L-phenylalaninosecologanin-54.5967-20.5967-1.43676-16.2395-0.101757-6.7189-6.12637-1.81989
248_15-nonacosanediol-54.56131.43875-1.76004-17.3686-0.123786-7.169360.457998-1.76004
25kuwanon_S-54.4285-36.4285-1.81428-17.5167-0.133248-7.33565-11.7238-1.87685
26nystose-54.4051-0.405052-1.209-15.2957-0.0816187-6.22811-0.113878-1.51125
27regaloside_C-54.3386-22.3386-1.87375-17.6865-0.130505-7.27693-7.27093-2.08995
28lobetyolinin-54.2868-10.2868-1.39197-16.0081-0.09719-6.59179-3.03337-1.87196
29Melittoside-54.2802-16.2802-1.42843-16.1453-0.0975446-6.59926-4.84246-1.55086
30lacceroic_acid-54.28015.71991-1.59647-16.7551-0.113125-6.933411.76562-1.59647
315-oxooctyl_glucosinolate-54.2749-22.2749-1.93839-17.8736-0.122107-7.11179-7.33549-2.08749
32dictamnoside_K-54.1492-26.1492-1.64089-16.8819-0.112684-6.91325-8.15244-1.69216
33flazine-54.138-46.138-2.35383-19.0368-0.176186-8.02279-16.2237-2.35383
34(3S)-3-O-beta-D-glucopyranosyloxy-3_4-dihydro-2_2_8-trimethyl-2H_6H-benzo[1_2-b5_4-b]dipyran-6-one-54.0824-28.0824-1.74459-17.2161-0.122793-7.10824-8.9395-1.86491
35dichotomine_C-54.0779-42.0779-2.57514-19.6011-0.188898-8.20519-15.2516-2.57514
363-butenyl_glucosinolate-54.048-30.048-2.34991-19.0051-0.145141-7.51247-10.5659-2.45673
37procyanidin_B-54.0206-28.0206-1.2862-15.5409-0.0933791-6.4832-8.0611-1.35051
38luteolin-7-O-glucoside-53.9743-33.9743-1.7411-17.1817-0.124833-7.13786-10.8151-1.79914
39apigenin_8-C-beta-glucopyranoside-53.9616-33.9616-1.7407-17.1777-0.124804-7.13618-10.811-1.7407
403_4-dihydro-3-methoxypaederoside-53.8917-29.8917-1.68412-16.9748-0.113103-6.89985-9.41531-1.85834
41rufescidride-53.8753-47.8753-2.15501-18.4251-0.160227-7.74767-16.3731-2.15501
42beta-methoxyllipedoside_A-53.8226-13.8226-1.19606-15.1319-0.0842816-6.2501-3.88613-1.49507
4313-hydroxy-(9E_11E)-octadecadienoic_acid-53.7562-23.7562-2.55982-19.4845-0.18196-8.07132-8.61066-2.55982
446-Carboxyethyl-7-methoxy-5-hydroxybenzofuran_5-O-beta_-D-Glucopyranoside-53.7349-31.7349-1.9191-17.6958-0.135234-7.30914-10.4508-1.9191
45Vaccarosides_D-53.673410.3266-0.67941-12.5088-0.0473217-5.146672.40666-1.16681
46trifolirhizin-53.631-37.631-1.62518-16.7203-0.115985-6.9355-11.7321-1.7877
47genkwanine_E-53.612-25.612-1.16548-14.9627-0.0839356-6.22525-7.14812-1.27648
48oldenlandoside_III-53.5851-21.5851-1.24617-15.2952-0.0879102-6.31989-6.1612-1.84776
49benzyl_alcohol_xylosyl(1-6)glucoside-53.4858-29.4858-1.91021-17.6138-0.132921-7.24475-9.71017-2.05715
50compound4_Arisaema_amurense-53.443230.5568-0.989688-14.1393-0.0693964-5.830528.08433-1.1134
5110-O-succinoylgeniposide-53.3497-23.3497-1.61666-16.6326-0.112925-6.84991-7.27965-1.83965
52aloesin-53.344-35.344-1.90514-17.5671-0.135265-7.27421-11.6394-1.9757
535-(alpha-D-glucopyranosyloxymethyl)-2-furancarboxaldehyde-53.3253-35.3253-2.66626-19.6452-0.184998-8.07256-13.0139-2.66626
54procyanidin_B2-53.2532-27.2532-1.26793-15.3201-0.0920526-6.3911-7.84032-1.33133
55isototanshinone-53.2507-53.2507-2.66253-19.6177-0.201504-8.29808-19.6177-2.66253
56stemosessifoine-53.2211-49.2211-1.90075-17.5266-0.137358-7.3003-16.2093-1.90075
57benzyle_glucosinolate-53.2181-31.2181-2.04685-17.9639-0.130304-7.17286-10.5378-2.12872
58orcinoside_A-53.2085-17.2085-1.29777-15.4307-0.0910235-6.36363-4.99055-1.29777
596-O-beta-glucosylaucubin-53.2073-21.2073-1.52021-16.266-0.104643-6.66629-6.4833-1.66273
60aloveroside_A-53.1921-15.1921-1.13175-14.7394-0.079082-6.07096-4.20971-1.3298
61RA-XXIV-53.18-39.18-0.901356-13.6604-0.0653399-5.69585-10.0642-1.47722
62dictamnoside_M-53.1662-27.1662-1.51904-16.2535-0.100396-6.57147-8.30501-1.66144
63litherospermic_acid_dimethyl_ester-53.1452-21.1452-1.29623-15.4124-0.0938136-6.4229-6.13222-1.3627
64lucidumoside_B-53.1048-17.1048-1.39749-15.7957-0.097885-6.5112-5.08772-1.56191
65diacetoxy-[6]-gingerdiol-53.0934-23.0934-1.96642-17.6978-0.139548-7.32715-7.69779-2.04205
66beta-methoxylferruginoside_B-53.0768-17.0768-1.51648-16.2261-0.104386-6.64993-5.22055-1.83023
678-hydroxy-1-methoxy-(Z)-9-heptadecene-4_6-diyn-3-one-53.0569-27.0569-2.52652-19.231-0.182711-8.01215-9.80705-2.52652
68glucodichotomine_B-53.0455-31.0455-1.71115-16.8861-0.122397-7.00954-9.88277-2.12182
69phytoene-53.0395-13.0395-1.32599-15.5088-0.0973359-6.49368-3.81278-1.51541
701_3_5_6-tetrahydroxy-4-prenylxanthone-53.0391-37.0391-2.12156-18.1391-0.154934-7.58192-12.6672-2.12156
71dichotomide_II-53.0354-41.0354-2.12142-18.1379-0.156287-7.60358-14.0339-2.12142
72isoplantamajoside-53.0282-9.02816-1.1784-14.9086-0.0830376-6.15785-2.53822-1.43319
73epigallocatechin-52.9884-24.9884-1.23229-15.1249-0.0891299-6.30176-7.13262-1.32471
74octa-1-en-3-yl_alpha-L-rhamnopyranosyl(1-6)-beta-D-glucopyranoside-52.963-22.963-1.89154-17.4416-0.130303-7.14989-7.56211-1.96159
75dictamnoside_N-52.863-24.863-1.65197-16.6508-0.114782-6.8453-7.83134-1.7621
76toralactone_9-O-[beta-D-glucopyranosyl-(1-3)-O-beta-D-glucopyranosyl-(1-6)-O-beta-Dglucopyranoside]-52.8447-10.8447-0.99707-14.0683-0.0696547-5.79408-2.88708-1.17433
77prolithospermic_acid-52.8432-38.8432-2.03243-17.8374-0.148321-7.45408-13.1117-2.40196
78rumejaposide_C-52.8028-30.8028-1.55302-16.2991-0.110608-6.75616-9.50818-1.55302
79beta-hydroxyisovalerylshikonin-52.7869-30.7869-1.88525-17.3836-0.135206-7.22242-10.1386-1.95507
80raffinose-52.7832-14.7832-1.55245-16.2931-0.104638-6.63072-4.56326-1.70268
81Ganoderic_acid_zeta-52.7697-38.7697-1.42621-15.8362-0.102739-6.58924-11.6348-1.55205
82caffeoyl_calceolarioside_C-52.76781.23223-0.977181-13.9606-0.0682908-5.750420.326006-1.28702
83Z-ligustilide-SG1a-52.759-20.759-1.55174-16.2856-0.106467-6.66709-6.40787-1.7019
84senkyunolide_P-52.7117-44.7117-1.88256-17.3588-0.138546-7.27448-14.7243-1.88256
85linolenic_acid-52.7014-26.7014-2.63507-19.4154-0.189975-8.08067-9.83688-2.63507
86erioditrin-52.6876-24.6876-1.28506-15.2796-0.0907583-6.31588-7.15951-1.46354
8710-O-benzoylscandoside_methyl_ester-52.6729-24.6729-1.46314-15.9522-0.103592-6.59934-7.47228-1.88118
886-O-acetylgeniposide-52.6627-30.6627-1.81596-17.1411-0.127083-7.06368-9.98033-1.95047
89verbascose-52.658811.3412-0.923839-13.6829-0.0624851-5.574932.94691-1.38576
90casuariin-52.6417-22.6417-0.94003-13.7594-0.0672687-5.71247-5.91805-1.31604
91dichotomine_A-52.6373-46.6373-2.77038-19.7262-0.20622-8.29799-17.4776-2.77038
92tonkinochromane_E-52.631-40.631-1.42246-15.7946-0.103879-6.60192-12.1934-1.75437
93Amygdalinic_acid-52.6217-22.6217-1.5946-16.4056-0.110686-6.74228-7.05267-1.5946
942_alpha_3_alpha_19_alpha-trihydroxyurs-12-en-28-oic_acid_beta-D-glucopyranosyl_ester-52.6071-30.6071-1.14363-14.6822-0.0808316-6.07049-8.54221-1.31518
95procyanidin_B-1-52.5972-26.5972-1.25231-15.1314-0.0909187-6.31238-7.65161-1.31493
96apigenin_6-C-alpha-L-arabinopyranosyl-8-C-beta-L-arabinopyranoside-52.5719-28.5719-1.38347-15.6372-0.0983649-6.47812-8.49854-1.46033
97rumejaposide_A-52.5331-32.5331-1.59191-16.378-0.113859-6.79847-10.1427-1.59191
98rumejaposide_D-52.5187-28.5187-1.64121-16.5424-0.116608-6.8515-8.98284-1.81099
99octadeca-1_9-dien-4_6-diyn-3_8_18-triol-52.5147-22.5147-2.5007-19.0345-0.180843-7.93027-8.16068-2.38703
100beta-D-glucopyranosyl-ent-2-oxo-15_16-dihydroxypimar-8(14)-en-19-oiclate-52.3884-28.3884-1.45523-15.866-0.102205-6.54607-8.59751-1.54083
101neoeriocitrin-52.3624-22.3624-1.24672-15.0639-0.0877789-6.22027-6.43332-1.4152
102cinchonain_IIb-52.3583-22.3583-0.969597-13.8523-0.0706927-5.78693-5.91525-1.27703
103(3R)-1-(3_4-Dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol-52.3562-32.3562-2.37983-18.685-0.175476-7.83522-11.5474-2.37983
1041-O-(-D-glucopyranosyloxy)-(2S_3S_4R_8Z)-2-[(2R)-2-hydro-xytricosanoylamino]-8-nonadecene-3_4-diol-52.330141.6699-0.902243-13.5189-0.0630325-5.5678710.765-1.02608
105sec-O-beta-D-glucosylhamaudol-52.3114-24.3114-1.63473-16.4771-0.114609-6.79418-7.65762-1.74371
106(-)-anabellamide-52.275-28.275-1.37566-15.5489-0.103192-6.55759-8.41023-1.5375
107ethyl_lithospermate-52.2641-20.2641-1.27473-15.1568-0.0924227-6.32017-5.87669-1.63325
108timosaponin_BIII-52.261-4.26103-0.82954-13.134-0.0578722-5.40682-1.07086-1.13611
109magnesium_lithospermate_B-52.2372-10.2372-1.00456-13.9952-0.0728976-5.83747-2.74272-1.30593
110cornuside-52.2341-18.2341-1.41173-15.6755-0.0990321-6.46489-5.47205-1.74114
111protosappanin_E-2-52.1997-36.1997-1.21395-14.8997-0.0889978-6.23599-10.3327-1.33845
112lonijaposides_A2-52.191327.8087-1.13459-14.5662-0.0795579-6.006577.76119-1.30478
113bis(7-hydroxyheptyl)_decanedioate-52.161.84002-1.73867-16.7866-0.121131-6.907330.592174-1.68258
1143_5-dihydroxybenzoic_acid-O-glu-xyl-52.1451-26.1451-1.6821-16.5994-0.116561-6.81804-8.3228-1.73817
1158-angeloyloxy-3_4-epoxy-bisabola-7(14)_10-dien-2-one-52.1112-38.1112-2.1713-18.0659-0.156761-7.52258-13.2124-2.1713
116gluconapin-52.1062-26.1062-2.26549-18.3223-0.139548-7.23604-9.17982-2.36846
1178-hydroxy-(9E)-octadecenoic_acid-52.1029-20.1029-2.48109-18.8852-0.175169-7.80537-7.2865-2.48109
118neocryptotanshinone-52.09-44.09-2.26478-18.3166-0.165699-7.66084-15.5036-2.36773
119neoprotosappanin-52.0896-34.0896-1.21139-14.8683-0.08911-6.22983-9.73044-1.37078
120penochalasin_A-52.0875-44.0875-1.33558-15.3595-0.0981589-6.43377-13.0005-1.68024
121canthin-6-one_N-oxide-51.9807-51.9807-2.88782-19.8344-0.220048-8.4088-19.8344-2.88782
12219-norandrographolides_A-51.9441-47.9441-2.36109-18.5379-0.171774-7.73885-17.1104-2.36109
123(Z_Z)-9_12-octadecadienoic_acid-51.9422-23.9422-2.59711-19.1357-0.185888-7.94506-8.82039-2.59711
124timosaponin_B_IV-51.93468.06541-0.701819-12.3703-0.0487564-5.085281.9211-0.998742
1258-geranylapigenin-51.9018-33.9018-1.73006-16.7036-0.127693-7.00666-10.9106-1.73006
126Acetylcatalpol-51.8548-29.8548-1.85196-17.0767-0.128239-7.01238-9.83168-1.99441
127genkwanine_G-51.8208-19.8208-1.12654-14.4628-0.0806223-6.00465-5.53182-1.29552
128gemin_D-51.791-17.791-1.15091-14.5607-0.0816319-6.0273-5.00184-1.56942
1299-hydroxy-(10E)-octadecenoic_acid-51.7859-19.7859-2.466-18.7703-0.174103-7.75788-7.1716-2.466
13011-hydroxy-sec-O-beta-D-glucosylhamaudol-51.7799-19.7799-1.56909-16.1432-0.109603-6.64836-6.16671-1.91778
131pharboside_D-51.7779-25.7779-1.3994-15.5386-0.0975845-6.39573-7.73595-1.67026
132ethyl_lithospermate_B-51.7685-5.76846-0.958675-13.6962-0.0694278-5.70893-1.52614-1.10146
133lupinifolin-51.7522-41.7522-1.72507-16.6554-0.127325-6.98646-13.4371-1.72507
1343_5-O-dicaffeoyl_quinic_acid-51.734-17.734-1.32651-15.2553-0.0951893-6.33938-5.22941-1.47811
135secologanin_dibutylacetal-51.7007-11.7007-1.43613-15.6577-0.0996956-6.43512-3.5436-1.61565
136sinalbin-51.6986-25.6986-1.84638-17.0252-0.116065-6.76943-8.46299-1.91476
1373_5-di-o-caffeoylquinic_acid-51.6434-21.6434-1.32419-15.2286-0.0950225-6.32828-6.38221-1.61386
138eriodictyol_7-O-glucuronide-51.6165-31.6165-1.56414-16.0923-0.111396-6.67035-9.85696-1.56414
139(3R)-3-hydroxy-12-{(1S_4S)-4-[(1S)-1-hydroxyethyl]-pyrrolidin-1-yl}-dodecanoic_acid-3-O-beta-D-glucopyranoside-51.6025-9.60249-1.51772-15.9286-0.105182-6.54276-2.96409-1.6646
140cuneataside_A-51.6021-37.6021-2.34555-18.4159-0.164189-7.58973-13.4195-2.34555
141chinenoside_II-51.53450.465511-0.715757-12.3876-0.0498834-5.097810.111897-1.09648
1423-hydroxy-5-_(methylsulfinyl)_pentyl_glucosinolate-51.5258-19.5258-1.84021-16.9683-0.110449-6.6436-6.43016-2.06103
143dehydrobruceine_A-51.5257-33.5257-1.39259-15.4629-0.0989897-6.4054-10.0611-1.90836
144osthenol-7-O-beta_-D-gentiobioside-51.5212-21.5212-1.32106-15.1926-0.0929094-6.2711-6.34618-1.66198
1451_3-O-dicaffeoyl_quinic_acid-51.5201-17.5201-1.32103-15.1922-0.0947956-6.31316-5.16631-1.39243
146Populoside-51.5185-23.5185-1.60995-16.2273-0.114891-6.73087-7.40787-1.66189
147Verbascoside-51.5071-11.5071-1.17062-14.5898-0.0827285-6.03202-3.25948-1.39208
14828-O-beta-D-glucopyranosyl-3beta__7beta-dihydroxy-lup-20_(29)-en-28-oate-51.5001-29.5001-1.14445-14.479-0.081125-5.99226-8.29378-1.39189
149(+-)-monoacetyl_khellactone-51.4972-45.4972-2.34078-18.3785-0.169238-7.65635-16.2372-2.34078
150stachyose-51.4954-1.49543-1.14434-14.4776-0.0772537-5.89502-0.42043-1.39177
1511-O-3-O-beta-D-galactopyranosyl_glycerol-51.481-3.48096-1.43003-15.5912-0.100427-6.43252-1.05422-1.66068
152(R)-heraclenol-51.4482-39.4482-2.33856-18.361-0.169077-7.64907-14.0784-2.44991
153(20R__22R)-2beta__3beta__20__22__26-pentahydroxy-cholestan-7_12-dien-6-one-51.4305-29.4305-1.5585-16.0343-0.111176-6.64993-9.17542-1.65905
1543-O-(2E_4Z-decadienoyl)-20-deoxyingenol-51.4199-31.4199-1.46914-15.7196-0.10654-6.55529-9.60541-1.7731
155rumejaposide_E-51.3838-31.3838-1.65754-16.3571-0.118291-6.78476-9.99045-1.65754
1562-O-Rhamnosylikarisoside_A-51.37-21.37-1.11674-14.3369-0.0791964-5.93437-5.96419-1.35184
1572-Hydroxyisoxypropyl-3-hydroxy-7-isopentene-2_3-dihydrobenzofuran-5-carboxylic-51.3668-39.3668-2.33485-18.3319-0.168229-7.6282-14.0493-2.44604
1581-ketoisocyptotanshinone-51.3638-51.3638-2.23321-18.0613-0.165511-7.58661-18.0613-2.23321
159bruceine_I-51.3348-37.3348-1.60421-16.1694-0.113461-6.68688-11.7597-1.77016
16017-hydroxytanshindiol_B-51.3344-45.3344-2.23193-18.0509-0.163317-7.55004-15.9411-2.33338
161cnidimol_E-51.3179-37.3179-2.44371-18.6007-0.175579-7.7328-13.5262-2.44371
162sedumoside_G-51.316-23.316-1.42544-15.5412-0.0985705-6.37897-7.06132-1.90059
163chaetoglobosins_E-51.2829-45.2829-1.31495-15.1223-0.0966427-6.33439-13.353-1.34955
1645_6_9-trihydroxy-octadec-7-enoic_acid-51.274-15.274-2.2293-18.0297-0.155638-7.42398-5.37085-2.33064
165Ganoderic_acid_gamma-51.2731-35.2731-1.38576-15.3871-0.0994351-6.394-10.5855-1.76804
166sessilistemonamines_B-51.2715-45.2715-1.83113-16.8846-0.130964-7.00866-14.9087-1.89895
1671F-fructofuranosylnystose-51.237416.7626-0.914953-13.3924-0.0618274-5.454884.3814-1.42326
1681-methyl-2-((4Z_7Z)-trideca-4_7-dienyl)quinolin-4(1H)-one-51.2231-31.2231-2.04893-17.5181-0.151778-7.35722-10.6782-2.04893
169methyl_2-eicosenoate-51.2228-15.2228-2.22708-18.0117-0.157837-7.45381-5.35284-2.22708
170cordyceamides_A-51.2208-27.2208-1.50649-15.8108-0.111225-6.63283-8.40248-1.82931
171ceramide-51.195332.8047-1.06657-14.0869-0.075056-5.815879.02657-1.19059
172glansrin_C-51.185-19.185-0.763956-12.6023-0.0548816-5.23887-4.72357-1.24842
173neonuezhenide-51.1692-5.16916-1.04427-13.9833-0.0728235-5.75567-1.41261-1.46198
174glyceryl_monopalmitate-51.161-11.161-2.22439-17.9899-0.154802-7.39976-3.92458-2.22439
1756-O-trans-p-coumaroylgeniposide-51.1595-21.1595-1.3463-15.2171-0.0957146-6.30391-6.29376-1.55029
176Ganoderic_acid_epsilon-51.1584-35.1584-1.38266-15.3526-0.0992127-6.3797-10.551-1.96763
177Rehmannioside_C-51.1505-21.1505-1.46144-15.6373-0.1002-6.40015-6.46595-1.59845
178beta-methoxylforsythoside_E-51.1473-19.1473-1.50433-15.7881-0.10386-6.47685-5.91037-1.70491
179dichotomine_D-51.1323-33.1323-2.13051-17.7266-0.15572-7.41159-11.4863-2.13051
180chaetoglobosins_A-51.1264-45.1264-1.31093-15.0761-0.0967153-6.32308-13.3069-1.64924
1815_5-Dihydroxy-d-sesamin-5-O-glucoside-51.1246-31.1246-1.31089-15.0756-0.0932108-6.24562-9.17802-1.4607
182tanshinone_VI-51.0975-43.0975-2.32261-18.2358-0.172447-7.66453-15.3808-2.32261
183hippomanin_A-51.0734-23.0734-1.13496-14.359-0.0805008-5.94379-6.48696-1.59604
1843-O-(2_3-dimethylbutanoyl)-13-O-dodecanoylingenol-51.0617-11.0617-1.11004-14.2509-0.0791827-5.91027-3.08724-1.18748
185cnidimol_A-51.0549-39.0549-2.55275-18.8088-0.184796-7.83891-14.388-2.55275
186oleuropein-51.0344-17.0344-1.34301-15.1799-0.0944197-6.26512-5.06679-1.5465
187(+)-8-hydroxyhexadecanoic_acid-50.9913-20.9913-2.68375-19.1093-0.187877-7.87569-7.86663-2.68375
188lobetyolin-50.9814-18.9814-1.82077-16.789-0.128603-6.93999-6.25091-1.96082
189glucobrassicin-50.9772-26.9772-1.75783-16.5924-0.113672-6.6599-8.78073-1.82061
1902-(2__4-dihydroxyphenyl)-8_8-dimethyl-10-(3-methyl-2-butenyl)-8H-pyrano_[2_3-d]_chroman-4-one-50.9766-40.9766-1.69922-16.4058-0.125417-6.88175-13.1875-1.69922
191nuezhenide-50.9727-6.97268-1.06193-14.0257-0.0742343-5.77776-1.91861-1.24324
192majoroside-50.965-30.965-1.88759-16.9883-0.131231-6.98543-10.3217-2.21587
1931-o-tigloyl-1-o-debenzoylohchinal-50.9639-32.9639-1.15827-14.4359-0.0831745-6.00028-9.33728-1.34115
1942-(2-phenylethyl)chromone-50.9351-44.9351-2.68079-19.0882-0.203511-8.0824-16.8397-2.68079
195salvianolic_acid_A-50.9094-20.9094-1.41415-15.4181-0.103175-6.44253-6.33247-1.81819
196nardostachin-50.9044-30.9044-1.95786-17.1829-0.138156-7.10058-10.4319-2.03618
197deacetylasperulosidic_acid-50.8975-28.8975-1.88509-16.9658-0.130732-6.9704-9.63249-2.12073
198Desmethylagrimonolide-50.887-38.887-2.31305-18.1607-0.169455-7.59899-13.8781-2.31305
199cnidimol_D-50.8575-34.8575-2.42178-18.4338-0.174004-7.66342-12.6344-2.42178
200Ganoderic_acid_delta-50.8454-34.8454-1.3742-15.2587-0.0986057-6.34067-10.4571-1.58892

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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