Xanthohumol
Representations & DB's id
| ||
| ChEBI: | CHEBI:66331 | |
|---|---|---|
| ChEMBL: | CHEMBL253896 | |
| PubChem: | 639665 | |
| IUPAC: | (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one | |
| Standard InChI: | InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ | |
| Standard InChI Key: | ORXQGKIUCDPEAJ-YRNVUSSQSA-N | |
| SMILES: | COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)CC=C(C)C | |
Molecular propeties
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| AlogP: | 4.22 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 3 | |
| Rotatable bonds: | 6 | |
| Number of rings: | 2 | |
| Molecular Weight: | 354.15 | |
| Topological polar surface area: | 87 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.19 | |
| Number of carbons: | 21 | |