NaturAr
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General Characteristics
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
Download
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
Bioassays
Bioassay ID
NPASS ID
Target
Activity type
Activity