General Characteristics
2D structure
NatID 959
Common Name NatID_959
Molecular Formula C21H36O4
Chemical Class Prenol lipids > Retinoids
Molecular Weight 352.261 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)[C@H](O)C[C@]12C
Inchi InChI=1S/C21H36O4/c1-13(11-18(23)25-6)7-9-15-14(2)8-10-17-20(3,4)19(24)16(22)12-21(15,17)5/h8,13,15-17,19,22,24H,7,9-12H2,1-6H3/t13-,15-,16+,17-,19+,21+/m0/s1
Inchi Key WLBZFCQZMDZSNR-BVSAQOQSSA-N
3D Structure

 

Calculated Properties
clogP 3.71
TPSA 66.76
HBD 2
HBA 4
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9046 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