General Characteristics
2D structure
NatID 603
Common Name mulin-12-ene-14-one-20-oic acid
Molecular Formula C20H30O3
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 318.219 g/mol
Other names

 

Representations
Smiles CC1=CC(=O)C[C@]2(C)CC[C@@]3(C(=O)O)[C@@H](CC[C@@H]3C(C)C)[C@@H]2C1
Inchi InChI=1S/C20H30O3/c1-12(2)15-5-6-16-17-10-13(3)9-14(21)11-19(17,4)7-8-20(15,16)18(22)23/h9,12,15-17H,5-8,10-11H2,1-4H3,(H,22,23)/t15-,16+,17+,19+,20+/m1/s1
Inchi Key WDFVNUUMOKGZGA-ORZNMBHWSA-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
9925 Azorella prolifera No 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