5,6-Didehydro-O-Methylsugiol
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL494660 | |
| PubChem: | 11312990 | |
| IUPAC: | (4aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one | |
| Standard InChI: | InChI=1S/C21H28O2/c1-13(2)14-10-15-16(11-18(14)23-6)21(5)9-7-8-20(3,4)19(21)12-17(15)22/h10-13H,7-9H2,1-6H3/t21-/m1/s1 | |
| Standard InChI Key: | UOTMTFHWVAHDHO-OAQYLSRUSA-N | |
| SMILES: | COc1cc2c(cc1C(C)C)C(=O)C=C1[C@]2(C)CCCC1(C)C | |
Molecular propeties
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| AlogP: | 5.41 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 3 | |
| Molecular Weight: | 312.21 | |
| Topological polar surface area: | 26.3 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.571 | |
| Number of carbons: | 21 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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