General Characteristics
2D structure
NatID 687
Common Name 2β-hydroxyhardwickiic acid
Molecular Formula C20H28O4
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 332.199 g/mol
Other names

 

Representations
Smiles C[C@@H]1CC[C@@]2(C)C(C(=O)O)=C[C@@H](O)CC2[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-DPAZOOIASA-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
9864 Laennecia sophiifolia No 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