General Characteristics
2D structure
NatID 961
Common Name NatID_961
Molecular Formula C25H40O6
Chemical Class Prenol lipids > Retinoids
Molecular Weight 436.282 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](OC(C)=O)[C@H](OC(C)=O)C[C@]12C
Inchi InChI=1S/C25H40O6/c1-15(13-22(28)29-8)9-11-19-16(2)10-12-21-24(5,6)23(31-18(4)27)20(30-17(3)26)14-25(19,21)7/h10,15,19-21,23H,9,11-14H2,1-8H3/t15-,19-,20+,21-,23+,25+/m0/s1
Inchi Key NCOBZPULQYUSBH-BTYBPRHBSA-N
3D Structure

 

Calculated Properties
clogP 4.85
TPSA 78.90
HBD 0
HBA 6
Rotatable Bonds 7
Aromatic Rings 0
Heavy Atoms 31
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9048 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