Labda-8(17),12-Diene-15,16-Dial
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL112830 | |
| PubChem: | 11077520 | |
| IUPAC: | (2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butanedial | |
| Standard InChI: | InChI=1S/C20H30O2/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16(14-22)10-13-21/h7,13-14,17-18H,1,5-6,8-12H2,2-4H3/b16-7+/t17-,18-,20+/m0/s1 | |
| Standard InChI Key: | TZCSIFOYBLPUIF-OQONWLFBSA-N | |
| SMILES: | O=CC/C(=CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)/C=O | |
Molecular propeties
| ||
| AlogP: | 4.89 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 5 | |
| Number of rings: | 2 | |
| Molecular Weight: | 302.22 | |
| Topological polar surface area: | 34.1 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.7 | |
| Number of carbons: | 20 | |
Plant sources
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
|---|