Methyl Dehydroabietate
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL12798 | |
| PubChem: | 14697 | |
| IUPAC: | methyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate | |
| Standard InChI: | InChI=1S/C21H30O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20-,21-/m1/s1 | |
| Standard InChI Key: | PGZCJOPTDHWYES-HMXCVIKNSA-N | |
| SMILES: | COC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C | |
Molecular propeties
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| AlogP: | 4.99 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 3 | |
| Molecular Weight: | 314.22 | |
| Topological polar surface area: | 26.3 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.667 | |
| Number of carbons: | 21 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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