Pinifolic Acid
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2048915 | |
| PubChem: | 12314311 | |
| IUPAC: | (1R,4aR,5S,8aR)-5-[(3S)-4-carboxy-3-methylbutyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid | |
| Standard InChI: | InChI=1S/C20H32O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h13,15-16H,2,5-12H2,1,3-4H3,(H,21,22)(H,23,24)/t13-,15-,16+,19+,20+/m0/s1 | |
| Standard InChI Key: | HPQKNJHVWUWAOR-QBSBYYDBSA-N | |
| SMILES: | OC(=O)C[C@H](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: | 4.74 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 6 | |
| Number of rings: | 2 | |
| Molecular Weight: | 336.23 | |
| Topological polar surface area: | 74.6 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.8 | |
| Number of carbons: | 20 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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