Protein sequence
Chain A:
LXVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFV

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
1Moralbanone-94.9679-68.9679-2.638-28.7613-0.193569-12.041-20.8872-2.43507
2chrysophanol-8-beta-D-glucoside-92.6951-66.6951-2.99016-29.5078-0.214388-12.2585-21.2311-2.72633
3(4-hydroxyphenyl)-ethyl-6-O-(E)-caffeoyl-beta-D-glucopyranoside-91.5995-61.5995-2.77574-28.5576-0.19808-11.8452-19.2046-2.41051
4(+)-gallocatechin-90.1432-66.1432-2.73161-28.1036-0.196663-11.6913-20.6212-2.37219
5catechin-3-O-gallate-89.3991-67.3991-2.79372-28.1589-0.202094-11.7329-21.2294-2.41619
6kuwanon_S-86.1773-68.1773-2.87258-27.7344-0.210974-11.6146-21.9415-2.61143
7Luteolin_7-diglucuronide-85.8587-53.8587-1.90797-24.1387-0.134687-9.97619-15.1421-1.86649
8eriodictyol-7-O-rutinoside-85.6115-55.6115-2.03837-24.6291-0.143517-10.17-15.9986-1.86112
9Melittoside-85.5567-47.5567-2.25149-25.4483-0.15375-10.4018-14.1455-2.19376
107_8_10-nonacosanetriol-85.1156-27.1156-2.65986-26.8097-0.186343-11.0521-8.54089-2.43188
11kukoamine_B-84.75-38.75-2.23026-25.2084-0.159708-10.4681-11.526-2.06707
12emodin-8-beta-Dglucoside-84.7225-56.7225-2.64758-26.6859-0.188957-11.0693-17.8665-2.56735
13apigenin_6_8-di-C-alpha-L-arabinopyranoside-84.6769-60.6769-2.22834-25.1866-0.158435-10.4342-18.048-2.01612
14kushenol_T-84.5733-60.5733-2.64292-26.6389-0.19113-11.0985-19.0794-2.56283
15beta-methoxylferruginoside_B-84.2707-48.2707-2.40773-25.7624-0.165735-10.5582-14.7569-2.05538
16apigenin_6-C-alpha-L-arabinopyranosyl-8-C-beta-D-xylopyra-noside-83.8476-59.8476-2.20652-24.94-0.156883-10.332-17.8013-1.86328
1710-O-benzoylscandoside_methyl_ester-83.7166-55.7166-2.32546-25.3539-0.164646-10.4888-16.874-2.14658
18cuneataside_C-83.7131-51.7131-2.70042-26.6485-0.186687-10.9371-16.4619-2.53676
19erioditrin-83.4926-55.4926-2.0364-24.2133-0.143822-10.0086-16.0931-1.77644
20ruberythric_acid-83.4074-59.4074-2.19493-24.8091-0.15606-10.2778-17.6704-1.93971
21desrhamnosyl_isoacteoside-83.3709-51.3709-2.45209-25.7348-0.174256-10.6596-15.8571-2.19397
22beta-methoxylforsythoside_E-83.3673-51.3673-2.45198-25.7337-0.169285-10.5569-15.856-2.08418
2310-(6-O-trans-sinapoylglucopyranosyl)gardendiol-83.1876-51.1876-2.07969-24.3242-0.146834-10.0534-14.9673-2.02897
24tonkinochromane_G-83.0296-61.0296-2.37227-25.383-0.174217-10.6296-18.6574-2.30638
25anacardoside-82.6366-54.6366-2.6657-26.3058-0.184286-10.7964-17.3925-2.36105
26isorhoifolin-82.5422-56.5422-2.06356-24.1355-0.146739-9.99922-16.533-1.87596
27salvianolic_acid_A-82.5203-52.5203-2.29223-24.9915-0.167239-10.4429-15.9059-2.06301
28luteolin_8-C-beta-glucopyranoside-82.1328-60.1328-2.56665-25.8702-0.183181-10.7309-18.9407-2.48887
29apigenin_6-C-beta-D-xylopyranosyl-8-C-alpha-L-arabinopyranoside-82.0667-58.0667-2.15965-24.4103-0.153551-10.1126-17.2716-2.00163
30luteolin_6-C-beta-glucopyranoside-81.9306-59.9306-2.56033-25.8065-0.18273-10.7045-18.877-2.27585
314??O-methyl_myricetin_3-O-(6-O-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside-81.8786-49.8786-1.90415-23.3712-0.133674-9.64115-14.2372-1.94949
32propinqualin-81.5527-59.5527-2.63073-25.9608-0.186875-10.7517-18.9575-2.26535
33glucobrassicin-81.4967-57.4967-2.81023-26.5262-0.181726-10.6471-18.7145-2.4696
34regaloside_C-81.4572-49.4572-2.80887-26.5133-0.195636-10.9086-16.0977-2.4684
353-O-[beta-D-xylopyranosyl-(1-6)-beta-D-glucopyranosyl]-(3R)-1-octen-3-ol-81.37-49.37-2.80586-26.4849-0.192609-10.8443-16.0693-2.46576
366-O-beta-glucosylaucubin-81.3464-49.3464-2.32418-24.8685-0.159984-10.1918-15.0857-2.03366
37leonuriside_B-81.2496-43.2496-1.9817-23.5628-0.136656-9.66253-12.5426-1.9817
38luteolin-7-O-glucoside-81.2469-61.2469-2.62087-25.8634-0.187911-10.7446-19.4968-2.38962
393_4-dihydroxyphenethyl_alcohol-6-O-caffeoyl-beta-D-glucoside-81.2392-49.2392-2.38939-25.0768-0.169801-10.387-15.1991-2.32112
40narirutin-81.2006-53.2006-1.9805-23.5486-0.139874-9.73387-15.4284-1.80446
41schaftoside-81.1561-53.1561-2.0289-23.7302-0.14377-9.81983-15.5429-1.88735
427-O-galloy1-D-sedoheptulose-81.1141-47.1141-3.24456-27.7406-0.223896-11.3784-16.1128-2.79704
431-o-octacosanoylgerol-80.9741-16.9741-2.31355-24.7546-0.162656-10.2169-5.18916-2.24928
44Glucosinolates-80.964-54.964-2.6988-26.0566-0.174318-10.4546-17.689-2.38129
45isocarlinoside-80.8348-50.8348-1.97158-23.4425-0.139254-9.69025-14.7424-1.83716
46polygalaxanthones_IV-80.8229-50.8229-1.8796-23.0699-0.13195-9.51685-14.5068-1.97129
47mangiferin-80.7728-60.7728-2.69243-25.9951-0.191253-10.7658-19.5585-2.37567
48cornuside-80.7652-46.7652-2.18284-24.2376-0.153125-9.99613-14.0342-2.1254
49apigenin_6-C-alpha-L-arabinopyranosyl-8-C-beta-L-arabinopyranoside-80.7361-56.7361-2.12463-24.0145-0.151062-9.94863-16.8758-1.96917
502-methoxy-kurarinone-80.7248-60.7248-2.60402-25.6972-0.190176-10.7413-19.3306-2.4462
51polygalaxanthones_V-80.5762-50.5762-1.91848-23.1805-0.13463-9.56134-14.55-2.01441
52apigenin_7-O-rutinoside-80.4785-52.4785-1.96289-23.3392-0.139114-9.6585-15.219-1.74953
53sophoranone-80.4268-62.4268-2.36549-24.8261-0.174618-10.4143-19.2698-2.29791
54(-)-ent-12b-hydroxykaur-16-en-19-oic_acid_19-O-beta-D-xylopyranosyl-(1-6)-O-beta-D-glucopyranoside-80.4217-54.4217-1.87027-22.9553-0.131259-9.46873-15.534-2.11636
551-O-3-O-beta-D-galactopyranosyl_glycerol-80.4114-32.4114-2.23365-24.3529-0.156863-10.0474-9.81591-2.17328
561_3-O-dicaffeoyl_quinic_acid-80.3604-46.3604-2.06052-23.6967-0.147861-9.8472-13.6708-2.06052
57kosamol_Q-80.3366-56.3366-2.43444-25.0462-0.176742-10.4485-17.5638-2.29533
582_3_7-trihydroxy-5-(3_4-dihydroxy-E-styryl)-6_7_8_9-tetrahydro-5H-benzocycloheptene-80.0869-66.0869-3.33695-27.7646-0.243907-11.6087-22.911-2.86025
59Pubeside_A-80.0566-58.0566-2.35461-24.7118-0.165197-10.1921-17.9208-2.05273
60carthamoside_B8-79.797-51.797-2.49366-25.1345-0.173312-10.334-16.315-2.21658
61leachianone_A-79.794-59.794-2.49356-25.1335-0.18197-10.503-18.8339-2.418
62secologanin_dibutylacetal-79.7838-39.7838-2.21622-24.1628-0.153849-9.93057-12.0487-2.04574
631_3_5_6-tetrahydroxy-4-prenylxanthone-79.5197-63.5197-3.18079-27.1954-0.232287-11.3673-21.7234-2.74206
64Z-ligustilide-SG1a-79.5077-47.5077-2.33846-24.5423-0.160446-10.0473-14.6646-2.20855
65peucedanoside_B-79.417-57.417-2.56184-25.2809-0.180333-10.4384-18.2776-2.33579
664-(4-hydroxyphenyl)-2-butanone-4-O-beta-d-(6-O-galloyl-2-O-cinnamoyl)-glucopyranoside-79.3931-45.3931-1.84635-22.6617-0.13398-9.45224-12.9569-1.76429
67phytofluene-79.3475-41.3475-1.98369-23.2013-0.146156-9.7266-12.0901-1.98369
68alizarin-2-O-Glc-79.3378-63.3378-2.73579-25.8235-0.197189-10.7469-20.6157-2.40418
69phenethyl_alcohol_xylopyranosyl(1-6)glucopyranoside-79.3138-53.3138-2.73496-25.8156-0.192292-10.655-17.353-2.47856
702-[{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-79.2577-63.2577-2.26451-24.2299-0.166302-10.1468-19.3386-2.2016
71tonkinochromane_K-79.2395-61.2395-2.2011-23.998-0.160864-10.0334-18.5466-2.14161
72lithospermic_acid-79.1764-51.1764-2.03016-23.3475-0.147599-9.74446-15.0909-1.97941
73apigenin_8-C-beta-glucopyranoside-78.8272-58.8272-2.54281-25.0932-0.182314-10.4246-18.7265-2.54281
74icariside_D1-78.8041-50.8041-2.71738-25.6497-0.189245-10.5529-16.5361-2.6268
75catechin-3-O-rhamnopyranoside-78.5587-58.5587-2.53415-25.0077-0.180015-10.357-18.6411-2.45496
763_4-di-o-caffeoylquinic_acid-78.527-48.527-2.01351-23.156-0.144488-9.62253-14.3096-1.96317
77Quercetin-3-O-beta-D-glucosyl-(1-2)-alpha-L-rhamnoside-78.5258-44.5258-1.78468-22.2431-0.125338-9.17705-12.6123-1.60257
78neoschaftoside-78.5201-50.5201-1.963-22.9594-0.139101-9.50087-14.7722-1.963
79cannabiscitrin-78.5166-54.5166-2.37929-24.4788-0.169082-10.1393-16.9964-2.01325
801-(2_4-dihydroxyphenyl-4-O-beta-D-glucopyranoside)-3-hydroxy-3-(4-hydroxyphenyl)-1-propanone-78.501-50.501-2.24288-23.9986-0.159391-9.94041-15.4387-2.12165
81chrysoeriol_6-C-beta-fucopyranoside-78.4873-60.4873-2.45273-24.7219-0.175824-10.2697-19.0523-2.12128
82alpha-D-glucopyranose-1-hexadecanoate-78.4601-36.4601-2.70552-25.5378-0.187454-10.4889-11.8673-2.53097
83procyanidin_B-78.4553-52.4553-1.86798-22.5704-0.135617-9.4157-15.0906-2.06461
84benzyl_alcohol_xylosyl-78.4485-52.4485-2.70512-25.534-0.187502-10.4888-17.0713-2.61495
85compound_3._2alpha_3alpha_23-trihydroxyurs-12-en-24_28-dioic_acid_28-beta-D-glucopyranosyl_ester-78.4434-50.4434-1.60089-21.4367-0.112739-8.85242-13.785-1.66901
862_4_7-trihydroxy-6_8-bis(3-methyl-2-butenyl)flavanone-78.4245-62.4245-2.61415-25.2393-0.191994-10.5697-20.0901-2.3765
87indole_glycoside-78.3962-50.3962-2.37564-24.4413-0.166287-10.0728-15.7118-2.11882
884_5-O-dicaffeoyl_quinic_acid-78.3827-44.3827-2.00981-23.1135-0.144222-9.60486-13.0876-1.91177
89isoangustone_A-78.1525-60.1525-2.52105-24.8784-0.184995-10.4155-19.1484-2.23293
90bruceolline_B-78.0859-52.0859-1.95215-22.8324-0.139314-9.47064-15.23-1.73524
91shancigusin_A-78.0799-54.0799-2.36606-24.3427-0.176457-10.2464-16.8603-2.23085
92cibotiglycerol-78.0648-26.0648-2.00166-23.0198-0.134663-9.36238-7.686-2.05434
93kurarainone-78.051-58.051-2.43909-24.5845-0.177995-10.2736-18.2849-2.23003
941_4-O-dicaffeoyl_quinic_acid-77.9478-43.9478-1.99866-22.9852-0.143422-9.55156-12.9593-1.94869
954-hydroxyglucobrassicin-77.8636-51.8636-2.59545-25.0588-0.167643-10.0543-16.6912-2.3595
96kurarinol-77.8335-53.8335-2.35859-24.2658-0.170495-10.1084-16.7835-2.28922
97luteolin-7-monoglucoside-77.6883-55.6883-2.42776-24.4703-0.173268-10.1503-17.5407-2.15801
98epiprogoitrin-77.6749-49.6749-3.23645-26.9284-0.199477-10.637-17.2213-2.67844
99rosavin-77.6462-51.6462-2.58821-24.9888-0.181237-10.2998-16.6213-2.28371
100sinalbin-77.6305-51.6305-2.77252-25.565-0.174282-10.165-17.0028-2.42595
101phenylpropanoid_diglycoside_ligusinenoside_A-77.4953-45.4953-2.34834-24.1604-0.163337-9.93601-14.1839-1.93738
1022-methoxykurarinone-77.479-51.479-2.15219-23.4648-0.156648-9.79711-15.5906-2.03892
103neoglucobrassicin-77.4153-51.4153-2.49727-24.6437-0.161792-9.89776-16.3671-2.21186
104(-)-dihydrosesamin-77.3158-67.3158-2.97369-26.0982-0.21696-10.9053-22.7227-2.86355
105neonuezhenide-77.215-31.215-1.57582-21.101-0.109892-8.68539-8.5303-1.88329
106Sanggenol_A-77.1976-57.1976-2.49024-24.5744-0.181866-10.272-18.2078-2.33932
107sec-O-beta-D-glucosylhamaudol-77.1327-49.1327-2.4104-24.2953-0.16899-10.018-15.4758-2.20379
108tonkinochromane_D-77.0449-67.0449-2.20128-23.5534-0.160978-9.8496-20.4963-2.14014
109isoschaftoside-77.0183-49.0183-1.92546-22.5203-0.13644-9.31916-14.333-1.83377
110cuneataside_E-76.9984-46.9984-2.19995-23.5392-0.152605-9.67187-14.3679-2.33328
111benzyl-beta-primeveroside-76.973-52.973-2.74903-25.3485-0.19129-10.4261-17.4449-2.40541
112manninotriose-76.9404-32.9404-2.26295-23.7499-0.152528-9.66539-10.168-1.92351
113smitilbin-76.8957-56.8957-2.40299-24.2206-0.171485-10.0464-17.921-2.19702
114pelargonidin-3-glucoside-76.8955-54.8955-2.4805-24.4783-0.177433-10.1612-17.475-2.26163
115gallocatechin_gallate-76.8926-52.8926-2.33008-23.9725-0.167754-9.97274-16.4901-2.07818
116lobetyolinin-76.8785-32.8785-1.97124-22.6699-0.137636-9.33499-9.6952-1.74724
117protosappanin_E-2-76.8513-60.8513-1.78724-21.9362-0.131028-9.18097-17.3692-1.97055
118linarin-76.7885-48.7885-1.8283-22.0909-0.129593-9.14236-14.0357-1.6338
119octacosanol-76.782-22.782-2.64765-24.9916-0.186934-10.3293-7.41524-2.5594
120chaihuxinoside_b-76.7365-48.7365-2.25696-23.6869-0.158078-9.76393-15.0439-1.91841
121beta_-cyclogeraniol_diglycoside-76.7312-48.7312-2.32519-23.9222-0.16035-9.81005-15.1927-2.07382
122picroside-I-76.7199-50.7199-2.192-23.4541-0.155788-9.71516-15.5056-2.07351
123apigenin_6-C-beta-xylopyranosyl-8-C-beta-galactopyranoside-76.6674-48.6674-1.91669-22.4177-0.135819-9.2767-14.2304-1.86994
124amygdalin-76.6345-46.6345-2.39483-24.1384-0.167534-9.94606-14.689-2.18956
125kushenol_A-76.6248-58.6248-2.55416-24.6601-0.187588-10.3272-18.8672-2.47177
126litherospermic_acid_monomethyl_ester-76.5526-46.5526-1.91382-22.3841-0.138817-9.33515-13.6121-1.91382
127meso-hannokinol-76.5373-52.5373-3.32771-26.9131-0.241914-11.2323-18.4739-2.83471
1286_8-di-C-glucosylapigenin-76.5194-44.5194-1.82189-22.0135-0.12871-9.10022-12.8076-1.82189
129apigenin_6-C-beta-arabinopyranosyl-8-C-beta-galactopyranoside-76.497-48.497-1.91243-22.3679-0.135517-9.25608-14.1806-1.86578
130(3R)-3-hydroxy-12-1(1R_4R_5S)-4-hydroxy-5-methyl-piperidin-1-yl]-dodecanoic_acid-3-O-beta-D-glucopyranoside-76.4938-36.4938-2.24982-23.612-0.155918-9.69877-11.2649-2.0674
131Populoside-76.4674-48.4674-2.38961-24.0857-0.170529-9.99042-15.2663-2.12409
1328-geranylapigenin-76.4557-58.4557-2.54852-24.6057-0.188102-10.3214-18.8128-2.38924
133(3S)-3-O-beta-D-glucopyranosyloxy-3_4-dihydro-2_2_8-trimethyl-2H_6H-benzo[1_2-b5_4-b]dipyran-6-one-76.4165-50.4165-2.46505-24.3258-0.173503-10.0437-16.0492-2.18333
1348Z-decaene-4_6-diyne-1-O-beta_-D-glucopyranoside-76.3849-54.3849-3.47204-27.2605-0.246136-11.2823-19.409-3.05539
135acacetin_7-O-alpha-L-rhamnopyranosyl-_(1-6)-beta-D-glucopyranoside-76.3801-48.3801-1.81857-21.9734-0.128904-9.09373-13.9182-1.69734
136dehydro-gamma-tocopherol-76.3664-50.3664-2.54555-24.577-0.184172-10.241-16.2094-2.54555
137kosamol_R-76.3384-54.3384-2.31328-23.7997-0.169433-9.95775-16.9409-2.24525
138Moracin_W-76.279-54.279-2.1794-23.3193-0.158723-9.73831-16.5937-2.11886
139lonijaposides_A2-76.17873.8213-1.65606-21.2609-0.116123-8.767221.0665-1.52357
140(-)-anabellamide-76.1247-52.1247-2.00328-22.6429-0.150272-9.54941-15.5042-2.00328
1411-methyl-2-((6Z_9Z)-pentadeca-6_9-dienyl)quinolin-4(1H)-one-76.0584-52.0584-2.81698-25.3528-0.208071-10.6374-17.3528-2.81698
142astilbin-76.0428-56.0428-2.37634-23.952-0.168839-9.92041-17.6524-2.23655
143lucidumoside_A-76.0274-42.0274-2.05479-22.8158-0.144395-9.41523-12.6124-2.11187
1446-aldehydoisoophiopogonone_A-75.9245-65.9245-2.92017-25.6285-0.214293-10.7298-22.253-2.71159
1456-O-galloyl-D-glucose-75.9093-53.9093-3.3004-26.6923-0.22983-10.9816-18.9563-2.91959
146sedumoside_E2-75.9054-45.9054-2.10848-22.9882-0.145241-9.42348-13.9026-1.89763
147apigenin-6-C-Bata-D-glc-75.7699-55.7699-2.44419-24.1199-0.175243-10.0202-17.7533-2.22853
148D-mannitol_monohexadecanoate-75.7428-23.7428-2.61182-24.6533-0.180095-10.1095-7.72797-2.61182
149(2S)-3-O-(9Z_12Z-octadecadienoyl)glyceryl-beta-D-galactopyranoside-75.7338-23.7338-2.10372-22.9362-0.146585-9.43821-7.18786-2.04686
150Cucurbitoside_C-75.7179-43.7179-2.04643-22.723-0.144917-9.40097-13.1197-1.94149
151rosarin-75.7083-47.7083-2.52361-24.3652-0.176714-10.0427-15.354-2.29419
152lucidumoside_B-75.5964-39.5964-1.98938-22.4857-0.139343-9.26891-11.7777-2.0999
153denudaquinol-75.5658-55.5658-3.28547-26.5715-0.237331-11.0663-19.5388-3.02263
154Verbascoside-75.4859-35.4859-1.71559-21.382-0.121242-8.8402-10.0517-1.93554
1553-hydroxy-glabrol-75.4634-59.4634-2.51545-24.2864-0.184745-10.1706-19.1371-2.35823
156orchioside_D-75.4419-51.4419-2.28612-23.5202-0.163854-9.76999-16.0378-2.28612
157trifolirhizin-75.44-59.44-2.28606-23.5196-0.16315-9.75581-18.5314-2.15543
158isoorientin-75.4366-55.4366-2.43344-24.0138-0.173679-9.96103-17.6472-2.28596
159aucubin-75.3932-55.3932-3.14138-26.1374-0.217694-10.7359-19.2038-2.59977
1603_8-diprenyl-4_5_7-trihydroxyflavone-75.3911-59.3911-2.51304-24.2631-0.185483-10.1777-19.1138-2.35597
161nymphaeol-a-75.3881-55.3881-2.43187-23.9984-0.177604-10.0312-17.6318-2.28449
162salvianolic_acid_C-75.3767-49.3767-2.0938-22.8281-0.153388-9.55188-14.9539-1.9836
163kukoamine_A-75.2461-29.2461-1.98016-22.3815-0.141798-9.29422-8.69908-1.88115
164sedumoside_A5-75.245-37.245-1.98013-22.3812-0.13567-9.15827-11.0783-1.71011
165isosalvianolic_acid_C-75.2157-51.2157-2.08932-22.7793-0.15306-9.53147-15.5108-1.97936
166quercetin_3-(6-malonylglucoside)-75.2104-45.2104-1.92847-22.178-0.137387-9.19391-13.3316-1.79072
1676-O-trans-p-coumaroyl-geniposidic_acid-75.19-47.19-2.03216-22.5645-0.144745-9.35351-14.1617-1.8339
168quercetin-7-O-[beta-D-glucopyranosyl(1-6)-beta-D-glucopyranoside]-75.1539-39.1539-1.70804-21.2879-0.119956-8.78298-11.0906-1.47361
169isoetin-75.1503-63.1503-3.41592-26.8198-0.248653-11.1983-22.5372-2.78334
170(3S)-1_7-Bis(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-75.1299-55.1299-3.41499-26.8126-0.251805-11.2434-19.6749-3.0052
1712_5-Dihydroxy-3-[(10Z)-pentadec-10-en-1-yl]cyclohexa-2_5-diene-1_4-dione-75.1011-45.1011-3.00405-25.6842-0.215519-10.6723-15.4244-2.8885
172lobetyolin-75.0406-43.0406-2.68002-24.7121-0.189294-10.2151-14.174-2.50135
173Desmethylagrimonolide_6-O-beta-D-glucopyranoside-75.0376-51.0376-2.27387-23.3942-0.162265-9.70349-15.9118-2.34493
174palmitic_acid_ester_of_coniferyl_alcohol-74.8869-34.8869-2.49623-24.1008-0.1789-10.0109-11.2277-2.49623
175paederosidic_acid-74.8559-48.8559-2.41471-23.829-0.161528-9.67312-15.5524-2.4952
176polygalatenosides_B-74.8469-48.8469-2.58093-24.3617-0.179742-10.023-15.899-2.26809
177notoginsenoside_T1-74.7394-48.7394-1.62477-20.8592-0.114484-8.6155-13.6028-1.55707
178trans-caffeic_acid_stearyl_ester-74.7243-30.7243-2.41046-23.7871-0.172724-9.88005-9.78052-2.26437
179raffinose-74.7215-36.7215-2.19769-23.0649-0.148129-9.38663-11.3351-2.0195
180(3S)-1-(3_4-Dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol-74.632-54.632-3.39236-26.6349-0.250136-11.1689-19.4972-2.98528
181emodin-8-O-beta-D-glucopyranoside-74.631-56.631-2.40745-23.7574-0.172609-9.86962-18.0274-2.33222
182(2R_3S)-2-(3_4-dihydroxyphenyl)-3-acetylamino-7-(N-acetyl-2-aminoethyl)-1_4-benzodioxane-74.5019-60.5019-2.66078-24.5347-0.192812-10.2288-19.9243-2.86546
183L-phenylalaninosecologanin-74.4991-40.4991-1.9605-22.1593-0.13885-9.16818-12.0462-1.86248
184andrographiside-74.4526-50.4526-2.06813-22.5482-0.145251-9.30306-15.2797-2.12722
18511-hydroxy-sec-O-beta-D-glucosylhamaudol-74.4432-42.4432-2.25586-23.2089-0.157574-9.55825-13.2324-1.95903
1862-hydroxy-6-(12-phenyldodecyl)benzoic_acid-74.4418-44.4418-2.65863-24.5149-0.195122-10.2639-14.6354-2.56696
187apigenin_6_8-C-di-beta-glucopyranoside-74.4355-42.4355-1.77227-21.414-0.125205-8.85239-12.2081-1.58373
188oxydihydromorusin-74.4351-58.4351-2.3261-23.4456-0.168989-9.78297-18.4059-2.25561
189lupinifolin-74.4126-64.4126-2.48042-23.9482-0.183076-10.0456-20.7299-2.40041
190oldenlandoside_III-74.4003-42.4003-1.73024-21.2366-0.122059-8.77485-12.1026-1.86001
191hederagenin-28-O-[beta-D-glucopyranosyl-(1-6)-_beta-D-glucopyranosyl]_ester-74.4002-40.4002-1.32858-19.4467-0.0933546-8.02469-10.5598-1.37778
192factor_L4-74.396-32.396-1.73014-21.2354-0.123404-8.80662-9.24702-1.95779
1938_9_10-triacetoxyheptadeca-1-ene-11_13-diyne-74.3507-40.3507-2.56382-24.2002-0.183815-10.0535-13.1336-2.97403
19419-[(beta-D-glucopyranosyl)oxy]-19-oxo-ent-labda-8(17)_13-dien-16_15-olide-74.35-52.35-2.12429-22.7296-0.150334-9.40171-16.0039-2.18676
195mudanoside_B-74.3277-44.3277-2.32274-23.4118-0.160409-9.60528-13.9624-2.00886
1964-hydroxyimperatorin_4-O-beta_-D-glucopyranoside-74.3177-52.3177-2.32243-23.4086-0.165735-9.70957-16.4791-2.32243
197taxifolin-3-O-alpha-L-rhamnoside-74.3009-54.3009-2.3219-23.4033-0.164972-9.69317-17.1037-2.3219
198dehydrodiconiferyl_alcohol-74.256-56.256-2.856-25.0653-0.207201-10.4541-18.9894-2.652
1991-O-beta-D-glucopyranosyl-4-epiamplexine-74.2241-50.2241-2.96896-25.3843-0.204831-10.4111-17.1764-2.65086
200Rehmannioside_A-74.21-42.21-2.06139-22.4748-0.141496-9.20217-12.7835-2.06139

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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