Isoxanthohumol
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL492828 | |
| PubChem: | 513197 | |
| IUPAC: | 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one | |
| Standard InChI: | InChI=1S/C21H22O5/c1-12(2)4-9-15-16(23)10-19(25-3)20-17(24)11-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10,18,22-23H,9,11H2,1-3H3 | |
| Standard InChI Key: | YKGCBLWILMDSAV-UHFFFAOYSA-N | |
| SMILES: | COc1cc(O)c(c2c1C(=O)CC(O2)c1ccc(cc1)O)CC=C(C)C | |
Molecular propeties
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| AlogP: | 4.32 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 3 | |
| Molecular Weight: | 354.15 | |
| Topological polar surface area: | 76 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.286 | |
| Number of carbons: | 21 | |