General Characteristics
2D structure
NatID 604
Common Name mulinolic acid
Molecular Formula C20H32O3
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 320.235 g/mol
Other names

 

Representations
Smiles CC(C)[C@H]1CC[C@H]2[C@@H]3C=C[C@](C)(O)CC[C@]3(C)CC[C@@]21C(=O)O
Inchi InChI=1S/C20H32O3/c1-13(2)14-5-6-16-15-7-8-19(4,23)11-9-18(15,3)10-12-20(14,16)17(21)22/h7-8,13-16,23H,5-6,9-12H2,1-4H3,(H,21,22)/t14-,15+,16+,18-,19+,20+/m1/s1
Inchi Key LRZJASNGRXSNCR-MXFTUIMMSA-N
3D Structure

 

Calculated Properties
clogP 4.26
TPSA 57.53
HBD 2
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
9052 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