Calamusin E
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2063013 | |
| PubChem: | 60156054 | |
| IUPAC: | (1R,4S,5R,10S)-10-hydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-8-ene-3,7-dione | |
| Standard InChI: | InChI=1S/C15H22O3/c1-8(2)14-11(16)6-10(4)15(14)7-12(17)9(3)5-13(15)18/h5,8,10,13-14,18H,6-7H2,1-4H3/t10-,13+,14-,15+/m1/s1 | |
| Standard InChI Key: | JGPJOBKNJPPDNO-KAOXEZKKSA-N | |
| SMILES: | CC([C@@H]1C(=O)C[C@H]([C@@]21CC(=O)C(=C[C@@H]2O)C)C)C | |
Molecular propeties
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| AlogP: | 2.13 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 2 | |
| Molecular Weight: | 250.16 | |
| Topological polar surface area: | 54.4 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.8 | |
| Number of carbons: | 15 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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