(3S,3Ar,4S,6Ar,8S,9S,9Ar,9Br)-4,8-Dihydroxy-3,9-Dimethyl-6-Methylidene-3,3A,4,5,6A,7,8,9,9A,9B-Decahydroazuleno[4,5-B]Furan-2-One
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL1441727 | |
| PubChem: | 14589530 | |
| IUPAC: | (3S,3aR,4S,6aR,8S,9S,9aR,9bR)-4,8-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one | |
| Standard InChI: | InChI=1S/C15H22O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7-14,16-17H,1,4-5H2,2-3H3/t7-,8+,9+,10+,11+,12+,13-,14-/m1/s1 | |
| Standard InChI Key: | LWHRXFOPIDTJSG-PFKAGXPPSA-N | |
| SMILES: | C[C@@H]1[C@@H](O)C[C@@H]2[C@H]1[C@H]1OC(=O)[C@H]([C@@H]1[C@H](CC2=C)O)C | |
Molecular propeties
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| AlogP: | 1.12 | |
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| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 0 | |
| Number of rings: | 3 | |
| Molecular Weight: | 266.15 | |
| Topological polar surface area: | 66.8 | |
| 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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