7-Dehyroabietanone
Representations & DB's id
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| ChEBI: | CHEBI:70574 | |
|---|---|---|
| ChEMBL: | CHEMBL428568 | |
| PubChem: | 11289118 | |
| IUPAC: | (4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one | |
| Standard InChI: | InChI=1S/C20H28O/c1-13(2)14-7-8-16-15(11-14)17(21)12-18-19(3,4)9-6-10-20(16,18)5/h7-8,11,13,18H,6,9-10,12H2,1-5H3/t18-,20+/m0/s1 | |
| Standard InChI Key: | ISHVJVXYPLFKAL-AZUAARDMSA-N | |
| SMILES: | O=C1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(cc2)C(C)C)C | |
Molecular propeties
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| AlogP: | 5.48 | |
|---|---|---|
| Hydrogen bonds acceptors: | 1 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 3 | |
| Molecular Weight: | 284.21 | |
| Topological polar surface area: | 17.1 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.65 | |
| Number of carbons: | 20 | |
Plant sources
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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