General Characteristics
2D structure
NatID 1130
Common Name NatID_1130
Molecular Formula C21H26O8
Chemical Class Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
Molecular Weight 406.163 g/mol
Other names

 

Representations
Smiles C=C(C)C(=O)O[C@H]1C[C@@](C)(O)[C@@H]2CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2
Inchi InChI=1S/C21H26O8/c1-11(2)18(23)27-15-9-21(5,25)16-6-7-20(4,29-16)8-14-17(15)13(19(24)28-14)10-26-12(3)22/h8,15-16,25H,1,6-7,9-10H2,2-5H3/b14-8+/t15-,16-,20+,21+/m0/s1
Inchi Key FVQGWCSFUSNRTN-YEKVIWIJSA-N
3D Structure

 

Calculated Properties
clogP 1.87
TPSA 108.36
HBD 1
HBA 8
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 29
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9313 Vernonanthura pinguis No Unknown Borkosky, S., Bardón, A., Catalán, C. A. N., Díaz, J. G., & Herz, W. (1997). Glaucolides, hirsutinolides and other sesquiterpene lactones from Vernonanthura pinguis. Phytochemistry, 44(3), 465–470. https://doi.org/10.1016/s0031-9422(96)00481-5

 

Bioassay ID NPASS ID Target Activity type Activity