General Characteristics
2D structure
NatID 963
Common Name NatID_963
Molecular Formula C21H36O3
Chemical Class Prenol lipids > Retinoids
Molecular Weight 336.266 g/mol
Other names

 

Representations
Smiles COC(=O)C[C@@H](C)CC[C@H]1C(C)=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C
Inchi InChI=1S/C21H36O3/c1-14(13-19(23)24-6)7-9-16-15(2)8-10-17-20(3,4)18(22)11-12-21(16,17)5/h8,14,16-18,22H,7,9-13H2,1-6H3/t14-,16-,17-,18-,21+/m0/s1
Inchi Key POYDSQYENWJRER-GAOXESHGSA-N
3D Structure

 

Calculated Properties
clogP 4.74
TPSA 46.53
HBD 1
HBA 3
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9050 Baccharis scandens No Very High Gianello, J. C., Pestchanker, M. J., Tonn, C. E., Guo, M., & Giordano, O. S. (1990). 2α,3α-Dihydroxycativic acid, a diterpenoid from Baccharis petiolata. Phytochemistry, 29(2), 656–659. https://doi.org/10.1016/0031-9422(90)85138-6

 

Bioassay ID NPASS ID Target Activity type Activity