3-O-Methylellagic acid
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL564351 | |
| PubChem: | 13915428 | |
| IUPAC: | 6,7,13-trihydroxy-14-methoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione | |
| Standard InChI: | InChI=1S/C15H8O8/c1-21-11-7(17)3-5-9-8-4(15(20)23-13(9)11)2-6(16)10(18)12(8)22-14(5)19/h2-3,16-18H,1H3 | |
| Standard InChI Key: | FAARLWTXUUQFSN-UHFFFAOYSA-N | |
| SMILES: | COc1c(O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)O | |
Molecular propeties
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| AlogP: | 1.62 | |
|---|---|---|
| Hydrogen bonds acceptors: | 8 | |
| Hydrogen bonds donors: | 3 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 4 | |
| Molecular Weight: | 316.02 | |
| Topological polar surface area: | 123 | |
| Number of aromatic rings: | 4 | |
| Fsp3: | 0.067 | |
| Number of carbons: | 15 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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