Humulone
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL3814665 | |
| PubChem: | 442911 | |
| IUPAC: | (6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one | |
| Standard InChI: | InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m1/s1 | |
| Standard InChI Key: | VMSLCPKYRPDHLN-OAQYLSRUSA-N | |
| SMILES: | CC(=CCC1=C(O)[C@](C(=O)C(=C1O)C(=O)CC(C)C)(O)CC=C(C)C)C | |
Molecular propeties
| ||
| AlogP: | 4.25 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 3 | |
| Rotatable bonds: | 7 | |
| Number of rings: | 1 | |
| Molecular Weight: | 362.21 | |
| Topological polar surface area: | 94.8 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.619 | |
| Number of carbons: | 21 | |