General Characteristics
2D structure
NatID 966
Common Name NatID_966
Molecular Formula C20H30O3
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 318.219 g/mol
Other names

 

Representations
Smiles CC1=CC[C@H]2[C@@H]3CC[C@H](C(C)C)[C@@]3(C(=O)O)CC[C@@]2(C)CC1=O
Inchi InChI=1S/C20H30O3/c1-12(2)14-7-8-16-15-6-5-13(3)17(21)11-19(15,4)9-10-20(14,16)18(22)23/h5,12,14-16H,6-11H2,1-4H3,(H,22,23)/t14-,15+,16+,19+,20+/m1/s1
Inchi Key YKOPGLOIENSYPV-MWTROVGWSA-N
3D Structure

 

Calculated Properties
clogP 4.47
TPSA 54.37
HBD 1
HBA 2
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 23
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9056 Azorella prolifera No Very High Chiaramello, A. I., Ardanaz, C. E., Garcı́a, E. E., & Rossomando, P. C. (2003). Mulinane-type diterpenoids from Mulinum spinosum. Phytochemistry, 63(8), 883–886. https://doi.org/10.1016/s0031-9422(03)00344-3

 

Bioassay ID NPASS ID Target Activity type Activity