Isochlorogenic acid A
Representations & DB's id
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| ChEBI: | CHEBI:65751 | |
|---|---|---|
| ChEMBL: | CHEMBL249447 | |
| PubChem: | 6474310 | |
| IUPAC: | (3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid | |
| Standard InChI: | InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1 | |
| Standard InChI Key: | KRZBCHWVBQOTNZ-PSEXTPKNSA-N | |
| SMILES: | O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)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: | 1.03 | |
|---|---|---|
| Hydrogen bonds acceptors: | 11 | |
| Hydrogen bonds donors: | 7 | |
| Rotatable bonds: | 7 | |
| Number of rings: | 3 | |
| Molecular Weight: | 516.13 | |
| Topological polar surface area: | 211 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.24 | |
| Number of carbons: | 25 | |