Calamusin I
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2063125 | |
| PubChem: | 60156151 | |
| IUPAC: | (4aS,5S,8S)-5,8-dihydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one | |
| Standard InChI: | InChI=1S/C12H18O3/c1-11-5-3-8(13)7-9(11)12(2,15)6-4-10(11)14/h7,10,14-15H,3-6H2,1-2H3/t10-,11-,12-/m0/s1 | |
| Standard InChI Key: | QKBMWRGCXJWSPL-SRVKXCTJSA-N | |
| SMILES: | O=C1CC[C@]2(C(=C1)[C@@](C)(O)CC[C@@H]2O)C | |
Molecular propeties
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| AlogP: | 1.19 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 0 | |
| Number of rings: | 2 | |
| Molecular Weight: | 210.13 | |
| Topological polar surface area: | 57.5 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.75 | |
| Number of carbons: | 12 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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