(1S,3R,4R,5R)-3-[3-(3,4-Dihydroxyphenyl)Prop-2-Enoyloxy]-1,4,5-Trihydroxycyclohexane-1-Carboxylic Acid
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL3186431 | |
| PubChem: | 9476 | |
| IUPAC: | (1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid | |
| Standard InChI: | InChI=1S/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)/t11-,12-,14-,16+/m1/s1 | |
| Standard InChI Key: | CWVRJTMFETXNAD-NCZKRNLISA-N | |
| SMILES: | O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)O)C(=O)O)C=Cc1ccc(c(c1)O)O | |
Molecular propeties
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| AlogP: | -0.65 | |
|---|---|---|
| Hydrogen bonds acceptors: | 8 | |
| Hydrogen bonds donors: | 6 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 2 | |
| Molecular Weight: | 354.1 | |
| Topological polar surface area: | 165 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.375 | |
| Number of carbons: | 16 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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