Combretol
Representations & DB's id
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| ChEBI: | CHEBI:70005 | |
|---|---|---|
| ChEMBL: | CHEMBL518300 | |
| PubChem: | 12303802 | |
| IUPAC: | 5-hydroxy-3,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one | |
| Standard InChI: | InChI=1S/C20H20O8/c1-23-11-8-12(21)16-13(9-11)28-18(20(27-5)17(16)22)10-6-14(24-2)19(26-4)15(7-10)25-3/h6-9,21H,1-5H3 | |
| Standard InChI Key: | SUNUQCQIFHHEOW-UHFFFAOYSA-N | |
| SMILES: | COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1cc(OC)c(c(c1)OC)OC | |
Molecular propeties
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| AlogP: | 3.21 | |
|---|---|---|
| Hydrogen bonds acceptors: | 8 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 6 | |
| Number of rings: | 3 | |
| Molecular Weight: | 388.12 | |
| Topological polar surface area: | 92.7 | |
| Number of aromatic rings: | 3 | |
| Fsp3: | 0.25 | |
| Number of carbons: | 20 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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