General Characteristics
2D structure
NatID 957
Common Name NatID_957
Molecular Formula C20H34O4
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 338.246 g/mol
Other names

 

Representations
Smiles CC1=CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@H]1CC[C@H](C)CC(=O)O
Inchi InChI=1S/C20H34O4/c1-12(10-17(22)23)6-8-14-13(2)7-9-16-19(3,4)18(24)15(21)11-20(14,16)5/h7,12,14-16,18,21,24H,6,8-11H2,1-5H3,(H,22,23)/t12-,14-,15+,16-,18+,20+/m0/s1
Inchi Key OFZLWKQJQGKQGV-DDZGDYKISA-N
3D Structure

 

Calculated Properties
clogP 3.62
TPSA 77.76
HBD 3
HBA 3
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9044 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