| Compound | 5-O-caffeoylshikimic acid |
| NPACT-Id | NPACT01099 |
| 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 Id | 5281762 |
| Class | Organic chemical |
| In-vitro anticancer activity | 1 cancer cell lines |
| In-Vivo anticancer activity | No |
| Targets | No targets found |
| Properties | Physical Elemental Topological |
| InChi Key | QMPHZIPNNJOWQI-GDDAOPKQSA-N |
| InChi | 1S/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 |
| SMILES | O([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
Download | 
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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 Search | Human metabolite database | FDA approved drugs |