Chicoric Acid
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL29660 | |
| PubChem: | 5470299 | |
| IUPAC: | (2S,3S)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid | |
| Standard InChI: | InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m0/s1 | |
| Standard InChI Key: | YDDGKXBLOXEEMN-QFZCZCNSSA-N | |
| SMILES: | O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O | |
Molecular propeties
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| AlogP: | 1.23 | |
|---|---|---|
| Hydrogen bonds acceptors: | 10 | |
| Hydrogen bonds donors: | 6 | |
| Rotatable bonds: | 9 | |
| Number of rings: | 2 | |
| Molecular Weight: | 474.08 | |
| Topological polar surface area: | 208 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.091 | |
| Number of carbons: | 22 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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