General Characteristics
2D structure
NatID 960
Common Name NatID_960
Molecular Formula C20H32O3
Chemical Class Prenol lipids > Retinoids
Molecular Weight 320.235 g/mol
Other names

 

Representations
Smiles CC1=CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)O
Inchi InChI=1S/C20H32O3/c1-13(12-18(22)23)6-8-15-14(2)7-9-16-19(3,4)17(21)10-11-20(15,16)5/h7,13,15-16H,6,8-12H2,1-5H3,(H,22,23)/t13-,15-,16-,20+/m0/s1
Inchi Key LGOBAIBEBCMDCC-XCGRYBKZSA-N
3D Structure

 

Calculated Properties
clogP 4.86
TPSA 54.37
HBD 1
HBA 2
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 23
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9047 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