General Characteristics
2D structure
NatID 965
Common Name NatID_965
Molecular Formula C22H34O5
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 378.241 g/mol
Other names

 

Representations
Smiles CC(=O)O[C@@H]1C[C@]2(C)CC[C@@]3(C(=O)O)[C@@H](CC[C@@H]3C(C)C)[C@@H]2C=C[C@]1(C)O
Inchi InChI=1S/C22H34O5/c1-13(2)15-6-7-17-16-8-9-21(5,26)18(27-14(3)23)12-20(16,4)10-11-22(15,17)19(24)25/h8-9,13,15-18,26H,6-7,10-12H2,1-5H3,(H,24,25)/t15-,16+,17+,18-,20+,21+,22+/m1/s1
Inchi Key JJIIOGRIIJVYAS-ZELOLHMESA-N
3D Structure

 

Calculated Properties
clogP 3.80
TPSA 83.83
HBD 2
HBA 4
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 27
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9055 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