NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a a
Compound5-O-caffeoylshikimic acid
NPACT-IdNPACT01099
IUPAC-
Synonyms(3R,4R,5R)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid;1-Cyclohexene-1-carboxylic acid, 5-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-3,4-dihydroxy-, (3R-(3alpha,4alpha,5beta))-;
PubChem Id5281762
ClassOrganic chemical
In-vitro anticancer activtiy 1 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyQMPHZIPNNJOWQI-GDDAOPKQSA-N
InChi1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/b4-2+/t12-,13-,15-/m1/s1
SMILESO([C@H]1[C@H](O)[C@H](O)C=C(C1)C(=O)O)C(=O)/C=C/c1cc(O)c(O)cc1
SMART[H]OC(=O)C1=C([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.73263-62-4
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C036792
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, Ambinter, MolPort, 
Drug-Likeliness Filters Lipinski's rule of five   Yes
Ghose filter   Yes
Veber filter   No
Muegge Filter   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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