Isocupressic Acid
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL511193 | |
| PubChem: | 6438138 | |
| IUPAC: | (1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid | |
| Standard InChI: | InChI=1S/C20H32O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h10,16-17,21H,2,5-9,11-13H2,1,3-4H3,(H,22,23)/b14-10+/t16-,17+,19+,20-/m0/s1 | |
| Standard InChI Key: | DOYKMKZYLAAOGH-DOEMEAPXSA-N | |
| SMILES: | OC/C=C(/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)C | |
Molecular propeties
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| AlogP: | 4.57 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 5 | |
| Number of rings: | 2 | |
| Molecular Weight: | 320.24 | |
| Topological polar surface area: | 57.5 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.75 | |
| Number of carbons: | 20 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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