Casticin
Representations & DB's id
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| ChEBI: | CHEBI:69355 | |
|---|---|---|
| ChEMBL: | CHEMBL452767 | |
| PubChem: | 5315263 | |
| IUPAC: | 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-one | |
| Standard InChI: | InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 | |
| Standard InChI Key: | PJQLSMYMOKWUJG-UHFFFAOYSA-N | |
| SMILES: | COc1cc2oc(c3ccc(c(c3)O)OC)c(c(=O)c2c(c1OC)O)OC | |
Molecular propeties
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| AlogP: | 2.91 | |
|---|---|---|
| Hydrogen bonds acceptors: | 8 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 5 | |
| Number of rings: | 3 | |
| Molecular Weight: | 374.1 | |
| Topological polar surface area: | 104 | |
| Number of aromatic rings: | 3 | |
| Fsp3: | 0.211 | |
| Number of carbons: | 19 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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