Calamusin A
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2063009 | |
| PubChem: | 60156050 | |
| IUPAC: | (3aS,4R,8S,8aS)-3a-hydroxy-2-(2-hydroxypropan-2-yl)-4,8-dimethyl-5,6,8,8a-tetrahydro-4H-azulene-1,7-dione | |
| Standard InChI: | InChI=1S/C15H22O4/c1-8-5-6-11(16)9(2)12-13(17)10(14(3,4)18)7-15(8,12)19/h7-9,12,18-19H,5-6H2,1-4H3/t8-,9-,12-,15-/m1/s1 | |
| Standard InChI Key: | WTUUXOKSFWSVCT-YGDJUROISA-N | |
| SMILES: | O=C1CC[C@H]([C@]2([C@H]([C@@H]1C)C(=O)C(=C2)C(O)(C)C)O)C | |
Molecular propeties
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| AlogP: | 1.25 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 2 | |
| Molecular Weight: | 266.15 | |
| Topological polar surface area: | 74.6 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.733 | |
| Number of carbons: | 15 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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