General Characteristics
2D structure
NatID 269
Common Name 2beta-Hydroxyhardwickiic Acid
Molecular Formula C20H28O4
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 332.199 g/mol
Other names 2β-Hydroxyhardwickiic Acid

 

Representations
Smiles C[C@@H]1CC[C@@]2(C)C(C(=O)O)=C[C@@H](O)C[C@@H]2[C@@]1(C)CCc1ccoc1
Inchi InChI=1S/C20H28O4/c1-13-4-7-20(3)16(18(22)23)10-15(21)11-17(20)19(13,2)8-5-14-6-9-24-12-14/h6,9-10,12-13,15,17,21H,4-5,7-8,11H2,1-3H3,(H,22,23)/t13-,15-,17-,19+,20+/m1/s1
Inchi Key VVCXPQBVJROEEN-RPELPBHHSA-N
3D Structure

 

Calculated Properties
clogP 4.05
TPSA 70.67
HBD 2
HBA 3
Rotatable Bonds 4
Aromatic Rings 1
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9511 Laennecia sophiifolia No Very High Simirgiotis, M. J., Favier, L. S., Rossomando, P. C., Giordano, O. S., Tonn, C. E., Padrón, J. I., & Vázquez, J. T. (2000). Diterpenes from Laennecia sophiifolia. Phytochemistry, 55(7), 721–726. https://doi.org/10.1016/s0031-9422(00)00290-9

 

Bioassay ID NPASS ID Target Activity type Activity