Digicitrin
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL470677 | |
| PubChem: | 10071564 | |
| IUPAC: | 5-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3,6,7,8-tetramethoxychromen-4-one | |
| Standard InChI: | InChI=1S/C21H22O10/c1-25-11-8-9(7-10(22)16(11)26-2)15-18(27-3)13(23)12-14(24)19(28-4)21(30-6)20(29-5)17(12)31-15/h7-8,22,24H,1-6H3 | |
| Standard InChI Key: | GIEYELPGDHOPHM-UHFFFAOYSA-N | |
| SMILES: | COc1c(O)cc(cc1OC)c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)O)OC | |
Molecular propeties
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| AlogP: | 2.92 | |
|---|---|---|
| Hydrogen bonds acceptors: | 10 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 7 | |
| Number of rings: | 3 | |
| Molecular Weight: | 434.12 | |
| Topological polar surface area: | 122 | |
| Number of aromatic rings: | 3 | |
| Fsp3: | 0.286 | |
| Number of carbons: | 21 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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