Hedychenone
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL450467 | |
| PubChem: | 12067184 | |
| IUPAC: | (4S,4aR,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one | |
| Standard InChI: | InChI=1S/C20H26O2/c1-14-12-17(21)18-19(2,3)9-5-10-20(18,4)16(14)7-6-15-8-11-22-13-15/h6-8,11-13,16,18H,5,9-10H2,1-4H3/b7-6+/t16-,18-,20+/m0/s1 | |
| Standard InChI Key: | MXTCKNHXBBXULO-ZJDHVTHPSA-N | |
| SMILES: | CC1=CC(=O)[C@@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C | |
Molecular propeties
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| AlogP: | 5.27 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 3 | |
| Molecular Weight: | 298.19 | |
| Topological polar surface area: | 30.2 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.55 | |
| Number of carbons: | 20 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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