NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
Compound3-beta-O-[beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-ara-binopyranosyl]olean-12-ene-28-O-[alpha-L-rhamnopyranosyl(1->4)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl] ester
NPACT-IdNPACT01561
IUPAC-
Synonyms-
PubChem Id-
ClassSaponin
In-vitro anticancer activity 2 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyWOCXMEDFPHVVBF-DHMINBBTSA-N
InChi1S/C65H106O31/c1-23-18-27-26(10-11-32-62(6,7)33(12-13-63(27,32)8)91-57-45(78)40(73)46(79)58(96-57)94-52-41(74)35(68)24(2)87-59(52)93-50-37(70)29(20-66)88-54(83)47(50)80)64(9)15-17-65(16-14-61(4,5)19-28(65)34(23)64)60(84)95-51-38(71)30(21-67)89-55(48(51)81
SMILESC1C[C@@H](C(C2[C@]1(C1C(CC2)[C@]2(C(=C(C1)C)C1[C@@]([CH]C2)(CCC(C1)(C)C)C(=O)OC1[C@H]([C@H](O[C@H](CO)[C@H]1O)OC[C@H]1O[C@H](OC2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)O)C)[C@H](O)[C@@H](O)[C@@H]1O)O)C)C)(C)C)OC1[C@@H](O)[C@H]([C@@H]([C@H](O1)OC1[C@@H]([C@H]([C@@H](O[C@H]1OC1[C@H]([C@H](O[C@H](CO)[C@@H]1O)O)O)C)O)O)O)O
SMART[H]C1C[C@@]2([#6])C3CCC4[C@@]([#6])([#6])[C@H](CC[C@]4([#6])C3CC([#6])=C2C2C[C@@]([#6])([#6])CC[C@]12C(=O)OC1[C@H](O)[C@@H](CO)O[C@H](OC[C@H]2O[C@H](OC3[C@H]([#6])O[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)OC1O[C@H](OC2[C@H](O)[C@@H](O)[C@H]([#6])O[C@H]2OC2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
CAS No.-
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   -
HIT   -
NCI-60 GI50 data   -
Suppliers NA, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   No
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






Copyright © 2012. Subhash M. Agagrwal. All Rights Reserved.