General Characteristics
2D structure
NatID 21
Common Name clerod-14-ene-3α,4β,13ε-triol
Molecular Formula C20H36O3
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 324.266 g/mol
Other names

 

Representations
Smiles C=C[C@@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@@H](O)[C@]2(C)O
Inchi InChI=1S/C20H36O3/c1-7-17(3,22)12-13-18(4)14(2)10-11-19(5)15(18)8-9-16(21)20(19,6)23/h7,14-16,21-23H,1,8-13H2,2-6H3/t14-,15-,16-,17-,18+,19-,20+/m1/s1
Inchi Key BBYQYMNXQRGCRE-PDKYLHCFSA-N
3D Structure

 

Calculated Properties
clogP 3.67
TPSA 60.69
HBD 3
HBA 3
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 23
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9782 Aldama tucumanensis No High Meragelman, K. M., Espinar, L. A., Sosa, V. E., Uriburu, M. L., & de la Fuente, J. R. (1996). Terpenoid constituents of Viguiera tucumanensis. Phytochemistry, 41(2), 499–502. https://doi.org/10.1016/0031-9422(95)00584-6

 

Bioassay ID NPASS ID Target Activity type Activity