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
Is eRo5 No
Aromatic Rings 1
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 4
Is bRo5 No

 

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