General Characteristics
2D structure
NatID 17
Common Name 12β-ethoxy-ent-kaur-9(11),16-dien-19-oic_acid
Molecular Formula C22H32O3
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 344.235 g/mol
Other names

 

Representations
Smiles C=C1C[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)C2=C[C@@H](OCC)[C@@H]1C3
Inchi InChI=1S/C22H32O3/c1-5-25-16-11-18-20(3)8-6-9-21(4,19(23)24)17(20)7-10-22(18)12-14(2)15(16)13-22/h11,15-17H,2,5-10,12-13H2,1,3-4H3,(H,23,24)/t15-,16-,17-,20-,21-,22-/m1/s1
Inchi Key SEBSSAWZGCYWIL-HCWNLPEPSA-N
3D Structure

 

Calculated Properties
clogP 4.98
TPSA 46.53
HBD 1
HBA 2
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9771 Aldama tucumanensis No High Meragelman, K. M., Espinar, L. A., Sosa, V. E., Uriburu, M. L., & de la Fuente, J. R. (1996). Terpenoid constituents of Viguiera tucumanensis. Phytochemistry, 41(2), 499–502. https://doi.org/10.1016/0031-9422(95)00584-6

 

Bioassay ID NPASS ID Target Activity type Activity