5-[(1R,2S,4R,6R,7R,10S,11S,14R,16R)-14-Hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
Representations & DB's id
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ChEBI: | None | |
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ChEMBL: | CHEMBL2069026 | |
PubChem: | 70684536 | |
IUPAC: | 5-[(1R,2S,4R,6R,7R,10S,11S,14R,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one | |
Standard InChI: | InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16-,17+,18-,19-,20-,22+,23-,24-/m1/s1 | |
Standard InChI Key: | ATLJNLYIJOCWJE-GBXHWQOESA-N | |
SMILES: | O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2c1ccc(=O)oc1)C)C |
Molecular propeties
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AlogP: | 4.26 | |
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Hydrogen bonds acceptors: | 4 | |
Hydrogen bonds donors: | 1 | |
Rotatable bonds: | 1 | |
Number of rings: | 6 | |
Molecular Weight: | 384.23 | |
Topological polar surface area: | 59.1 | |
Number of aromatic rings: | 1 | |
Fsp3: | 0.792 | |
Number of carbons: | 24 |
In vitro data
Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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