NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundCalceolarioside A
NPACT-IdNPACT00372
IUPAC[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Synonyms-
PubChem Id5273566
ClassCarbohydrates
In-vitro anticancer activtiy 5 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyUHIGZYLCYRQESL-VJWFJHQPSA-N
InChi1S/C23H26O11/c24-11-18-22(34-19(29)6-3-12-1-4-14(25)16(27)9-12)20(30)21(31)23(33-18)32-8-7-13-2-5-15(26)17(28)10-13/h1-6,9-10,18,20-28,30-31H,7-8,11H2/b6-3+/t18-,20-,21-,22-,23-/m1/s1
SMILESO1[C@@H]([C@@H](OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1OCCc1cc(O)c(O)cc1)CO
SMART[H]OC1=C(O[H])C([H])=C(C([H])=C(/[H])C(=O)O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])C([H])([H])C3=C([H])C(O[H])=C(O[H])C([H])=C3[H])O[C@]2([H])C([H])([H])O[H])C([H])=C1[H]
CAS No.84744-28-5
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C083066
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, Ambinter, Therapeutic Targets Database, ZINC, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   Yes
Veber filter   No
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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