NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
Compoundchlorogenic acid
NPACT-IdNPACT01168
IUPAC-
SynonymsHlorogenic acid;3-Caffeoylquinic acid;Chlorogenate;3-O-Caffeoylquinic acid;Heriguard;3-(3,4-Dihydroxycinnamoyl)quinic acid;5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid;3-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid;1,3,4,5-tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate);Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S-(1-alpha,3-beta,4-alpha,5-alpha))-;1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate;
PubChem Id1794427
ClassTannin
In-vitro anticancer activity 1 cancer cell lines
In-Vivo anticancer activity Yes
TargetsGSTM1 | JUN | MAPK1 | NFKB1 | NQO1 |   All | 
Properties Physical   Elemental  Topological
InChi KeyCWVRJTMFETXNAD-JUHZACGLSA-N
InChi1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
SMILESO([C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C(=O)O)C(=O)/C=C/c1cc(O)c(O)cc1
SMART[H]OC(=O)[C@]1(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(OC(=O)C([H])=C(/[H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])C1([H])[H]
CAS No.327-97-9
Structure
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Cross Refrence in other databases
Super Natural   000327979
CTD   D002726
HIT   C0442
NCI-60 GI50 data   -
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Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   No
Muegge Filter   No
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