(1R,3R,4S,5R)-1,3-Bis[3-(3,4-Dihydroxyphenyl)Prop-2-Enoyloxy]-4,5-Dihydroxycyclohexane-1-Carboxylic Acid
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL2356300 | |
| PubChem: | 122685 | |
| IUPAC: | (1R,3R,4S,5R)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid | |
| Standard InChI: | InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/t19-,20-,23+,25-/m1/s1 | |
| Standard InChI Key: | YDDUMTOHNYZQPO-GCBRTHAASA-N | |
| SMILES: | O=C(O[C@@H]1C[C@](OC(=O)C=Cc2ccc(c(c2)O)O)(C[C@H]([C@@H]1O)O)C(=O)O)C=Cc1ccc(c(c1)O)O | |
Molecular propeties
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| AlogP: | 1.03 | |
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| 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 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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