General Characteristics
2D structure
NatID 605
Common Name mulinenic acid
Molecular Formula C20H30O3
Chemical Class Oxanes
Molecular Weight 318.219 g/mol
Other names

 

Representations
Smiles CC(C)[C@H]1CC[C@H]2[C@@H]3C=C[C@]4(C)CC[C@@]3(CC[C@@]21C(=O)O)CO4
Inchi InChI=1S/C20H30O3/c1-13(2)14-4-5-16-15-6-7-18(3)8-9-19(15,12-23-18)10-11-20(14,16)17(21)22/h6-7,13-16H,4-5,8-12H2,1-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20+/m1/s1
Inchi Key QUIYFMAFJIAUMA-PCMNTEJDSA-N
3D Structure

 

Calculated Properties
clogP 4.27
TPSA 46.53
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
9053 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