Protein sequence
Chain A:
GSHMASMKKKGSVVIVGRINLSGDTAXAQQTRGEEGCQETSQTGRDKNQVEGEVQIVSTATQQTTFLATSSINGVLWTVXHGAGTRTIASPKGPVTQMXTNVDKDLVGWQAPQGSRSLTPCTCGSSDLXLVTRHADVIPVRRRGDSRGSLLSPRRPISXLKGSAGGPLLCPAGHAVGIFRAAVSTRGVAKAVDFIPVESLETTMR

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
1manninotriose-70.6998-26.6998-2.07941-21.8235-0.140156-8.88143-8.24167-1.72439
2cinnamyl-(6-O-b_-xylopyranosyl)-O-b_-glucopyranoside-70.3656-44.3656-2.34552-22.6457-0.164243-9.33402-14.2782-2.01044
3Melittoside-66.8168-28.8168-1.75834-19.8743-0.120073-8.12343-8.57138-1.62968
4rosarin-66.2969-38.2969-2.2099-21.3363-0.154746-8.79431-12.3251-2.07178
5Benzyl_Beta_-gentiobioside-66.1156-38.1156-2.20385-21.278-0.152899-8.74321-12.2667-1.94458
6verbascose-66.1104-2.1104-1.15983-17.1782-0.0784468-6.99904-0.548369-1.61245
7rosavin-65.7509-39.7509-2.1917-21.1606-0.153472-8.72188-12.793-2.121
8phenethyl-O-a-L-rhamnopyranosyl-(1-6)-b-D-glucopyranoside-65.5668-41.5668-2.26092-21.3411-0.158206-8.7942-13.5295-2.18556
94-methoxy-cinnamyl-(6-O-a-arabinopyranosyl)--64.737-36.737-2.02303-20.3909-0.141208-8.39567-11.5714-1.90403
10benzyl_alcohol_xylosyl(1-6)glucoside-64.1904-40.1904-2.29252-21.139-0.159524-8.69471-13.2354-1.94516
11hederagenin-28-O-[beta-D-glucopyranosyl-(1-6)-_beta-D-glucopyranosyl]_ester-63.9749-29.9749-1.14241-16.7217-0.0802732-6.90022-7.8348-1.52321
12curculigine_D-63.6188-35.6188-1.92784-19.8342-0.122983-7.92511-11.1047-1.63125
133-O-[beta-D-xylopyranosyl-(1-6)-beta-D-glucopyranosyl]-(3R)-1-octen-3-ol-62.9176-30.9176-2.16957-20.4789-0.148931-8.38512-10.0633-2.09725
14cuneataside_C-62.5424-30.5424-2.0175-19.9092-0.139475-8.17112-9.72262-2.08475
15suspensaside_A-62.4345-32.4345-1.45197-17.8211-0.102932-7.37564-9.25801-1.89195
16cinchonain_IIb-62.252-32.252-1.15281-16.4698-0.0840509-6.88044-8.5328-1.5962
17benzyl-beta-primeveroside-61.8856-37.8856-2.2102-20.38-0.153796-8.38252-12.4764-2.13399
18methyl_protogracillin-61.7725-1.7725-0.80224-14.5199-0.055888-5.97452-0.416635-1.54431
19carthamoside_B4-61.4998-27.4998-1.75714-18.8012-0.121423-7.71524-8.40699-1.80882
20orcinol-1-O-beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranoside-61.4422-35.4422-2.1187-19.9986-0.146855-8.21499-11.536-1.98201
21nystose-61.3343-7.33427-1.36298-17.2438-0.0920139-7.02134-2.06199-1.53336
22curculigine_A-61.2342-33.2342-1.80101-18.9017-0.115248-7.56034-10.2587-1.53086
23carthamoside_B8-60.747-32.747-1.89834-19.1341-0.131937-7.86693-10.3147-1.84082
24alpha-D-glucopyranosyl-l-beta-D-fructofuranoside-60.1116-34.1116-2.61355-21.1373-0.175613-8.59326-11.9948-2.22636
25Baohuoside_HI-59.9325-29.9325-1.30288-16.7267-0.0923972-6.92353-8.35392-1.42696
26(3S)-1-(3_4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol-59.7851-37.7851-2.59935-21.0225-0.190177-8.79255-13.2865-2.21426
27esculentoside_G-59.6713-11.6713-0.864801-14.5484-0.0604528-5.99307-2.84557-1.4554
28Rehmannioside_A-59.6494-27.6494-1.65693-18.065-0.113734-7.39662-8.3737-1.70427
293_3-di-O-galloyl-procyanidin_B-2-59.5945-13.5945-0.931165-14.8986-0.067513-6.2125-3.39863-1.19189
30epigallocatechin-59.5145-31.5145-1.38406-16.9876-0.100107-7.07788-8.9954-1.41701
31phenylpropenoids_rosin-59.4482-41.4482-2.83087-21.5476-0.200628-8.91709-15.0233-2.47701
32amygdalin-59.3311-29.3311-1.8541-18.6881-0.129707-7.70033-9.23873-1.91391
33Verbascoside-59.2846-19.2846-1.34738-16.7928-0.0952204-6.94285-5.46251-1.2888
34chikusetsusaponin_IVa_ethyl_ester-59.2507-31.2507-1.07729-15.5802-0.076061-6.43946-8.21749-1.60137
35monogalactosyldiacylglycerol-59.143610.8564-1.37543-16.8818-0.095561-6.94013.09881-1.47859
36cuneataside_D-58.6816-32.6816-1.89295-18.6802-0.130865-7.6667-10.4036-1.89295
3726-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-58.6773-8.6773-0.916833-14.6693-0.0639865-6.03962-2.16933-1.50455
38plantainoside_D-58.5584-14.5584-1.3013-16.4634-0.0914149-6.79305-4.09301-1.6731
39apigenin_6_8-C-di-beta-glucopyranoside-58.3584-26.3584-1.38949-16.7888-0.0981622-6.94039-7.58292-1.38949
40Amygdalinic_acid-58.3022-28.3022-1.76673-18.1766-0.122634-7.47011-8.82366-1.88072
41isoacteoside-58.2534-18.2534-1.32394-16.5007-0.0932683-6.81489-5.17041-1.32394
42pentagalloyglucose-58.249711.7503-0.820419-14.0672-0.0584385-5.831262.83767-1.2663
43curculigoside_H-58.1868-18.1868-1.32243-16.4819-0.0925705-6.79267-5.15157-1.3854
44Cyanidin_3_5-di-O-glycoside-58.146-22.146-1.35223-16.597-0.0950846-6.85041-6.32128-1.41819
45acacetin-7-O-alpha-L-rhamnopyranosyl_(1-6)-bata-D-glucopyranoside-58.0157-28.0157-1.38133-16.6902-0.0975857-6.89963-8.05969-1.3492
46D-mannitol_monohexadecanoate-58.0142-6.01418-2.00049-18.8829-0.137941-7.7432-1.95754-1.81294
47Rosiridin-57.9746-33.9746-2.52063-20.3858-0.174421-8.36934-11.9466-2.22979
48corchoionoside_C-57.9546-37.9546-2.14647-19.3182-0.149974-7.95667-12.6515-2.14647
49apigenin_6_8-di-C-alpha-L-arabinopyranoside-57.7549-33.7549-1.51986-17.1788-0.108062-7.11679-10.0402-1.34314
504-hydroxyglucobrassicin-57.7084-31.7084-1.92361-18.5723-0.124248-7.45171-10.2047-1.64881
513-epibetulinic_acid_28-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl_ester-57.6583-17.6583-0.87361-14.2675-0.0612649-5.88362-4.36951-1.80182
52beta_-cyclogeraniol_diglycoside-57.6507-29.6507-1.74699-17.9735-0.120476-7.37061-9.24408-1.74699
53benzyl_beta_-D-apiofuranosyl-(1-6)-beta_-D-glucopyranoside-57.5955-31.5955-2.05698-18.9672-0.143134-7.80142-10.4049-1.79986
54glansrin_C-57.4857-25.4857-0.857996-14.1537-0.0616374-5.88376-6.27488-1.55367
55compound2_Arisaema_amurense-57.460422.5396-1.10501-15.3946-0.0774334-6.34686.03874-1.51211
56glucodichotomine_B-57.4161-35.4161-1.85213-18.2773-0.132482-7.58708-11.2741-1.79425
572-O-Rhamnosylikarisoside_A-57.3899-27.3899-1.24761-16.0171-0.0884773-6.62981-7.64431-1.30432
58casuarinin-57.3329-17.3329-0.855715-14.116-0.0612116-5.85977-4.26756-1.47007
59Swertiamarin-57.2604-39.2604-2.20232-19.3284-0.152965-7.94512-13.2525-2.04501
60stachyose-57.2489-7.24894-1.2722-16.0952-0.0858851-6.55367-2.038-1.59025
61Biflorin-57.2302-41.2302-2.28921-19.5725-0.161529-8.08786-14.1005-2.11964
62soya-cerebroside_II-57.222122.7779-1.10042-15.3307-0.0771122-6.320486.10258-1.1678
63lonijaposides_A2-57.052522.9475-1.24027-15.9229-0.0869682-6.566036.40447-1.54196
646_8-di-C-glucosylapigenin-57.0384-25.0384-1.35806-16.4091-0.0959419-6.78341-7.20318-1.32648
65specnuezhenide-57.0151-13.0151-1.18781-15.6883-0.0830342-6.46267-3.58124-1.72773
664??O-methyl_myricetin_3-O-(6-O-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside-56.9999-24.9999-1.32558-16.2699-0.0930571-6.7117-7.1359-1.425
67isostrictinin-56.9003-26.9003-1.26445-15.9972-0.089685-6.6219-7.56286-1.62572
686-O-beta-glucosylaucubin-56.864-24.864-1.62469-17.3839-0.111834-7.12443-7.60119-1.89547
69aloesin-56.8091-38.8091-2.0289-18.7082-0.144052-7.74673-12.7805-1.77529
70beta-methoxylforsythoside_E-56.7331-24.7331-1.66862-17.5123-0.115202-7.18418-7.63457-1.66862
71sucrose-56.7124-30.7124-2.46575-19.942-0.165682-8.10732-10.7995-2.18124
72casuariin-56.704-26.704-1.01257-14.8212-0.0724598-6.1533-6.97986-1.772
73cibotiglycerol-56.7028-4.70277-1.45392-16.7205-0.097813-6.80041-1.38675-1.77196
74osmanthuside_H-56.6698-26.6698-1.88899-18.238-0.131054-7.49408-8.58312-1.71727
75apigenin_7-O-rutinoside-56.6608-28.6608-1.38197-16.4319-0.0979426-6.80005-8.31176-1.82777
76dictamnoside_M-56.6142-30.6142-1.61755-17.3076-0.106907-6.99764-9.35908-2.02194
772-methoxy-4-acetylphenyl-1-O-beta-D-apiofuranosyl-(1_-_6)-b-glucopyranoside-56.5451-28.5451-1.76704-17.8106-0.122811-7.32278-8.99115-1.66309
78anemarsaponin_B-56.493-8.49298-0.896714-14.1976-0.0625585-5.84465-2.13442-1.22811
79ent-16-Acetoxy-3alpha_15-dihydroxy-14alpha-hydroperoxypimar-7-en-3alpha-O-beta-glucopyranoside-56.4374-18.4374-1.2008-15.6387-0.0831488-6.4219-5.10897-1.37652
80glansrin_B-56.2904-28.2904-0.866006-14-0.062089-5.81604-7.03613-1.34025
81yuanhuaoate_B-56.2196-34.2196-1.24932-15.8058-0.090585-6.59089-9.62064-1.40549
82carthamoside_B7-56.2079-32.2079-1.81316-17.8927-0.126474-7.36543-10.2528-1.81316
831-O-beta-D-glucopyranosyl-_(2S_3R_4E_8Z)-2-[(2R-hydroxyoctadecanoyl)amido]-4_8-octadecadiene-_1_3-diol-56.201627.7984-1.04077-14.8691-0.0729782-6.131457.35455-1.37077
84salvianolic_acid_L-56.1379-14.1379-1.07958-15.0403-0.078341-6.27336-3.78777-1.33662
85timosaponin_BII-56.0791-6.07912-0.876236-14.0198-0.0608856-5.76375-1.51978-1.09959
86genkwanine_L-56.0446-36.0446-1.40112-16.3875-0.0999765-6.79707-10.5395-1.51472
87isoetin-7-O-beta-D-glucopyranosyl-2-O-alpha-D-glucopyranoside-55.9388-19.9388-1.27134-15.8451-0.0889999-6.53038-5.64782-1.80448
88luteolin_8-C-beta-glucopyranoside-55.7789-33.7789-1.74309-17.5692-0.124404-7.28771-10.6397-1.8593
89apigenin_6-C-beta-arabinopyranosyl-8-C-beta-galactopyranoside-55.766-27.766-1.39415-16.3061-0.0987911-6.74764-8.11882-1.59331
90Isobiflorin-55.7515-39.7515-2.23006-19.0668-0.157355-7.87889-13.5948-1.99113
91bruceine_F-55.7494-39.7494-1.85831-17.9418-0.130127-7.39518-12.7925-1.85831
92(-)-epicatechin__gallate-55.7447-33.7447-1.74202-17.5585-0.126015-7.31605-10.6289-1.74202
93sinigrin-55.7329-31.7329-2.53332-19.8901-0.155087-7.8391-11.3249-2.32221
941-O-beta-D-glucopyranosyloxy-3-methylbut-2-en-1-ol-55.7253-39.7253-3.27796-21.6722-0.224455-8.86634-15.4496-2.78627
95digalactosyldiacylglycerol-55.706126.2939-1.03159-14.738-0.071322-6.04896.95651-1.18524
96dictamnoside_K-55.6103-27.6103-1.68516-17.3374-0.115725-7.09979-8.60794-1.68516
97apigenin_6-C-beta-xylopyranosyl-8-C-beta-galactopyranoside-55.6013-27.6013-1.39003-16.2579-0.0984993-6.72771-8.07066-1.54448
98narirutin-55.5988-27.5988-1.35607-16.1239-0.0957731-6.66486-8.00378-1.79351
99anacardoside-55.5911-27.5911-1.79326-17.6964-0.123973-7.26294-8.78313-1.91694
100nuezhenide-55.5893-11.5893-1.15811-15.296-0.0809577-6.30106-3.18891-1.68452
101isocarlinoside-55.5737-25.5737-1.35546-16.1166-0.0957368-6.66201-7.41649-1.73668
102kukoamine_A-55.5589-9.55891-1.46208-16.5257-0.104699-6.8625-2.84324-1.38897
103pedunculagin-55.5517-29.5517-0.991995-14.5201-0.0708087-6.0232-7.7242-1.91558
104benzyl_alcohol_xylosyl-55.5116-29.5116-1.91419-18.0683-0.13268-7.42205-9.60564-1.91419
105beta-methoxylferruginoside_B-55.5056-19.5056-1.58587-16.9687-0.109163-6.95424-5.96307-1.7905
106erioditrin-55.4839-27.4839-1.35327-16.0906-0.0955752-6.65109-7.97047-1.58525
107lobetyolinin-55.301-11.301-1.41797-16.3071-0.0990057-6.71494-3.33244-2.04819
1086-beta-hydroxyswertiajaposide_A-55.2316-35.2316-1.97256-18.1887-0.13659-7.46904-11.6024-1.90454
109emodin-8-beta-Dglucoside-55.1768-27.1768-1.72427-17.3796-0.123061-7.20904-8.56014-1.57648
110papyrioside_L-IIc-55.1589-17.1589-0.823267-13.5808-0.0577537-5.60106-4.22472-1.49078
111hippomanin_A-55.0482-27.0482-1.22329-15.4765-0.0867658-6.40637-7.60446-1.66813
112hymexelsin-55.0288-29.0288-1.61849-16.9862-0.113131-6.99713-8.96057-1.52858
113raffinose-55.0111-17.0111-1.61797-16.9808-0.109055-6.91058-5.25096-2.03745
114yadanzigan-54.9857-30.9857-1.37464-16.0779-0.0953652-6.60637-9.06026-1.66623
115neoglucobrassicin-54.9553-28.9553-1.77275-17.494-0.114852-7.02619-9.21737-1.61633
11610-O-acetylgeniposide-54.9438-30.9438-1.83146-17.6826-0.127658-7.27716-9.95865-2.19775
117acteoside_isomer-54.9252-14.9252-1.2483-15.558-0.0879396-6.42553-4.22767-1.40834
118vicenin-2-54.9244-22.9244-1.30772-15.8009-0.0923859-6.53199-6.59499-1.37311
119hastatoside-54.9161-34.9161-1.96129-18.0848-0.135809-7.42637-11.4985-1.77149
120chrysophanol_triglucoside-54.901313.0987-1.01669-14.5251-0.0710558-5.983033.46549-1.48382
121cimidahurine-54.8751-32.8751-2.49432-19.584-0.173491-8.05395-11.7326-2.195
122crenatoside-54.8697-22.8697-1.24704-15.5423-0.0881354-6.42597-6.47804-1.71468
123monotropein-54.8232-32.8232-2.03049-18.2744-0.140815-7.50802-10.9411-1.89045
1248Z-decaene-4_6-diyne-1-O-beta_-D-glucopyranoside-54.8002-32.8002-2.49092-19.5573-0.176584-8.09416-11.7058-2.28334
125trans-caffeic_acid_stearyl_ester-54.7926-10.7926-1.7675-17.4422-0.126653-7.24468-3.43564-1.66038
126glucoerucin-54.7813-24.7813-2.19125-18.735-0.129969-7.30638-8.4751-1.95648
127apigenin_6-C-beta-D-xylopyranosyl-8-C-alpha-L-arabinopyranoside-54.7361-30.7361-1.44042-16.2809-0.102414-6.7448-9.14226-1.7105
1281-O-(beta-D-glucopyranosyloxy)-(2S_3R_4E_8Z)-2-[(2R)-2-hydroxynonadecanoylamino]-4_13-nonadecene-3-diol-54.70929.291-1.01313-14.4742-0.0710402-5.968627.74942-1.21576
129pharboside_A-54.7051-36.7051-1.60897-16.8863-0.113831-6.98403-11.3301-1.65773
130n-butyl-alpha-d-mannopyranside-54.6611-36.6611-3.41632-21.6923-0.23136-8.84196-14.549-2.8769
131bis(7-hydroxyheptyl)_hexanedioate-54.6411-8.64111-2.10158-18.4443-0.145903-7.58055-2.91684-1.95147
132eriodictyol-7-O-rutinoside-54.5971-24.5971-1.29993-15.7067-0.091525-6.48574-7.0762-1.70616
133Quercetin-3-O-caffeoylgalactoside-54.5903-14.5903-1.1373-15.0211-0.0814101-6.23692-4.01469-1.26954
134sedumoside_F2-54.5608-26.5608-1.51558-16.5239-0.104803-6.78232-8.04402-2.18243
1355-(alpha-D-glucopyranosyl_-(1-6)-alpha-D-glucopyranosyloxym-54.5515-24.5515-1.75972-17.3654-0.121121-7.11668-7.8155-1.88108
136regaloside_C-54.5395-22.5395-1.88067-17.7519-0.130987-7.30383-7.33632-1.75934
137chinenoside_III-54.4937-8.49371-0.86498-13.6951-0.0604796-5.64201-2.1346-1.39727
138linarin-54.4821-26.4821-1.29719-15.6737-0.0919473-6.48657-7.61848-1.75749
139kajiichigoside_F1-54.4501-32.4501-1.1837-15.1966-0.0836633-6.28315-9.05656-1.47162
140narirutin-4-O-glucoside-54.3886-14.3886-1.04593-14.5716-0.0732342-6.00588-3.85493-2.26619
1411F-fructofuranosylnystose-54.345513.6545-0.970455-14.2048-0.0655779-5.785773.56901-1.29394
142paederosidic_acid-54.3425-28.3425-1.75298-17.2989-0.117263-7.02232-9.02232-1.81142
143Diphyiloside_B-54.2975-12.2975-0.952588-14.1087-0.0669695-5.82299-3.19541-1.32433
1441-O-beta-D-glucopyranosylamplexine-54.2958-30.2958-2.17183-18.5689-0.149836-7.61582-10.361-2.17183
1459a-Hydroxy-d-sesamin-O-acetylglucoside-54.2808-34.2808-1.32392-15.7417-0.0944802-6.52946-9.94159-1.39181
146glucobrassicin-54.27-30.27-1.87138-17.6642-0.121014-7.09009-9.85249-1.75064
147ophiopojaponin_B-54.2563-6.25632-0.847755-13.5641-0.0590357-5.58048-1.56408-2.00949
148beta-methoxyllipedoside_A-54.246-14.246-1.20547-15.251-0.0849447-6.29928-4.00519-1.42753
149hydrochloric_acid-54.2389-22.2389-1.17911-15.1376-0.0828257-6.24591-6.2067-1.39074
150demethyl_suspensaside_A-54.2319-22.2319-1.26121-15.4798-0.0891187-6.3997-6.34582-1.42716
151gluconapin-54.2313-28.2313-2.35788-19.0696-0.14524-7.53116-9.92709-2.00857
152peucedanoside_A-54.2275-38.2275-1.74927-17.2623-0.123701-7.13845-12.169-1.69461
1531-O-3-O-beta-D-galactopyranosyl_glycerol-54.2079-6.20786-1.50577-16.417-0.105746-6.77324-1.88007-1.50577
1542-acetamido-2-deoxy-D-glucose-54.1938-34.1938-3.61292-21.9745-0.244988-8.96082-13.8649-2.8523
155pubeside_B-54.1887-30.1887-1.59379-16.7269-0.111819-6.89886-9.31862-2.08418
1565-(alpha-D-glucopyranosyloxymethyl)-2-furancarboxaldehyde-54.1865-36.1865-2.70932-19.9625-0.187986-8.20293-13.3312-2.35593
157timosaponin_B_IV-54.16875.83133-0.732009-12.9024-0.0508538-5.304041.38896-1.50469
158neonuezhenide-54.1467-8.14668-1.10503-14.797-0.0770611-6.09059-2.22629-1.46342
159cornuside-54.1356-20.1356-1.46313-16.2461-0.102637-6.70024-6.0427-1.54673
160ginsenoside_Mc-54.0589-20.0589-1.01998-14.3916-0.071604-5.93686-5.34008-1.58997
161icariside_D1-54.0212-26.0212-1.8628-17.5832-0.12973-7.23418-8.46958-1.80071
1622_3-HHDP-D-glucopyranose-54.0153-34.0153-1.58868-16.6734-0.111985-6.88754-10.4998-1.8626
163saffloquinoside_A-53.9993-25.9993-1.2857-15.5348-0.0908299-6.42197-7.47959-1.63634
164Polysaccharide-53.9962-17.9962-1.58812-16.6675-0.107043-6.7831-5.55506-1.86194
165geraniin-53.9882-19.9882-0.830588-13.4275-0.0592887-5.57002-4.97129-1.03823
1664-hydroxyimperatorin_4-O-beta_-D-glucopyranoside-53.8803-31.8803-1.68376-16.9712-0.120158-7.03943-10.0417-1.68376
167yadanziolide_B-53.8765-37.8765-1.73795-17.1506-0.12178-7.07063-12.0573-1.73795
168D-mannitol-53.816-31.816-4.48467-23.5063-0.295413-9.49331-13.8969-3.16565
169beta-ecdysone-53.8118-33.8118-1.63066-16.7767-0.115318-6.93773-10.5414-1.68162
170carthamoside_A2-53.7982-29.7982-2.44537-19.1996-0.172236-7.92902-10.6345-2.33905
171genkwanine_F-53.7779-23.7779-1.16908-15.009-0.0839304-6.23795-6.63621-1.45346
172sweroside-53.7648-37.7648-2.15059-18.3873-0.15004-7.56951-12.9154-1.99129
1734_5-O-dicaffeoyl_quinic_acid-53.7404-19.7404-1.37796-15.847-0.098881-6.58524-5.82105-1.37796
174nuezhengalaside-53.7334-31.7334-1.99013-17.9111-0.138344-7.36461-10.5778-1.79111
175apigenin_6-C-alpha-L-arabinopyranosyl-8-C-beta-D-xylopyra-noside-53.6926-29.6926-1.41296-15.9705-0.100462-6.61621-8.83188-1.62705
176rubrofusarin_triglucoside-53.650316.3497-0.975459-14.1075-0.0678545-5.801954.29922-1.05197
177salvianolic_acid_B-53.6279-9.62786-1.03131-14.3678-0.0746282-5.98726-2.57946-1.4494
178tonkinochromane_J-53.6062-37.6062-1.78687-17.2521-0.131235-7.22482-12.1028-1.6752
17926-O-beta-D-glucopyranosyl-(25R)-furost-4-ene-3_beta_33_xi_26-triol_3-O-alpha-L-rhamnopyranosyl(1-2)-beta-D-glucopyranoside-53.6026-7.60263-0.850835-13.4712-0.0593578-5.54562-1.91066-1.44872
1803-butenyl_glucosinolate-53.5806-29.5806-2.32959-18.8408-0.143885-7.4475-10.4015-2.06079
181decaffeoylacteoside-53.5611-23.5611-1.67378-16.8707-0.115823-6.92624-7.42127-1.84693
182(-)-epicatechin-3-O-gallate-53.5378-31.5378-1.67306-16.8633-0.121027-7.02641-9.93378-1.84613
1833_4-di-o-caffeoylquinic_acid-53.5139-23.5139-1.37215-15.7802-0.0984641-6.55748-6.93377-1.4865
184harpagoside-53.4753-27.4753-1.52787-16.348-0.108145-6.76245-8.3995-1.5728
185genkwanine_A-53.4642-35.4642-1.48512-16.1918-0.105962-6.71572-10.7405-1.72465
186Rehmannioside_D-53.458-7.45803-1.13741-14.8131-0.0778584-6.0596-2.06661-1.61994
187trifolrhizin-53.4042-37.4042-1.61831-16.6496-0.115495-6.90617-11.6614-1.66888
188lobetyolin-53.3897-21.3897-1.90678-17.5821-0.134678-7.26783-7.044-2.05345
189litherospermic_acid_monomethyl_ester-53.3749-23.3749-1.33437-15.6069-0.0967876-6.50876-6.83486-1.36859
190isoplantamajoside-53.3717-9.37175-1.18604-15.0052-0.0835757-6.19775-2.63481-1.77906
191isoschaftoside-53.3645-25.3645-1.33411-15.6039-0.0945368-6.45707-7.41663-1.40433
192Desmethylagrimonolide_6-O-beta-D-glucopyranoside-53.363-29.363-1.61706-16.6368-0.115395-6.90063-9.15437-1.90582
193(1S_4R_6S)-6-hydroxycamphor_beta_-D-glucopyranoside-53.3235-39.3235-2.31841-18.7504-0.161407-7.71353-13.8275-2.13294
194benzyl_glucoside-53.3211-37.3211-2.80638-19.9824-0.197286-8.24704-13.9863-2.42369
195hesperidin-53.2929-23.2929-1.23937-15.2118-0.0872864-6.28196-6.64865-1.71913
1966-O-stearoyl-bata-sitosterol-3-O-glucoside-53.282328.7177-0.968769-14.0108-0.0683918-5.79067.55143-1.40217
1977-O-galloy1-D-sedoheptulose-53.2695-19.2695-2.13078-18.2179-0.147038-7.47244-6.59008-2.13078
198Salireposide-53.2537-29.2537-1.83634-17.3334-0.131046-7.18965-9.52172-1.66418
199dictamnoside_N-53.2059-25.2059-1.66268-16.7588-0.115527-6.88971-7.93935-1.66268
200genkwanine_H-53.1555-31.1555-1.20808-15.0567-0.087332-6.27225-8.82504-1.29648

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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