General Characteristics
2D structure
NatID 964
Common Name NatID_964
Molecular Formula C22H38O6S
Chemical Class Prenol lipids > Retinoids
Molecular Weight 430.239 g/mol
Other names

 

Representations
Smiles COC(=O)C[C@@H](C)CC[C@H]1C(C)=CC[C@H]2C(C)(C)[C@H](O)[C@H](OS(C)(=O)=O)C[C@]12C
Inchi InChI=1S/C22H38O6S/c1-14(12-19(23)27-6)8-10-16-15(2)9-11-18-21(3,4)20(24)17(13-22(16,18)5)28-29(7,25)26/h9,14,16-18,20,24H,8,10-13H2,1-7H3/t14-,16-,17+,18-,20+,22+/m0/s1
Inchi Key YIYHMHJSQFHNEF-NDDBDAGUSA-N
3D Structure

 

Calculated Properties
clogP 3.69
TPSA 89.90
HBD 1
HBA 6
Rotatable Bonds 7
Aromatic Rings 0
Heavy Atoms 29
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9051 Baccharis scandens No Very High Gianello, J. C., Pestchanker, M. J., Tonn, C. E., Guo, M., & Giordano, O. S. (1990). 2α,3α-Dihydroxycativic acid, a diterpenoid from Baccharis petiolata. Phytochemistry, 29(2), 656–659. https://doi.org/10.1016/0031-9422(90)85138-6

 

Bioassay ID NPASS ID Target Activity type Activity