Trans-Communic Acid
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL498097 | |
| PubChem: | 637125 | |
| IUPAC: | (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid | |
| Standard InChI: | InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8,16-17H,1,3,7,9-13H2,2,4-5H3,(H,21,22)/b14-8+/t16-,17+,19+,20-/m0/s1 | |
| Standard InChI Key: | YGBZFOQXPOGACY-VWVSFFKRSA-N | |
| SMILES: | C=C/C(=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)/C | |
Molecular propeties
| ||
| AlogP: | 5.37 | |
|---|---|---|
| Hydrogen bonds acceptors: | 1 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 2 | |
| Molecular Weight: | 302.22 | |
| Topological polar surface area: | 37.3 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.65 | |
| Number of carbons: | 20 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
|---|