General Characteristics
2D structure
NatID 602
Common Name mulin-11-ene-13-α,14-α-dihydroxy-20-oic acid
Molecular Formula C20H32O4
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 336.230 g/mol
Other names

 

Representations
Smiles CC(C)[C@H]1CC[C@H]2[C@@H]3C=C[C@](C)(O)[C@H](O)C[C@]3(C)CC[C@@]21C(=O)O
Inchi InChI=1S/C20H32O4/c1-12(2)13-5-6-15-14-7-8-19(4,24)16(21)11-18(14,3)9-10-20(13,15)17(22)23/h7-8,12-16,21,24H,5-6,9-11H2,1-4H3,(H,22,23)/t13-,14+,15+,16-,18+,19+,20+/m1/s1
Inchi Key VCHZZEWOPLDLLE-DXGFZXISSA-N
3D Structure

 

Calculated Properties
clogP 3.23
TPSA 77.76
HBD 3
HBA 3
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9054 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