General Characteristics
2D structure
NatID 1343
Common Name NatID_1343
Molecular Formula C19H24O9
Chemical Class Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
Molecular Weight 396.142 g/mol
Other names 103476-99-9

 

Representations
Smiles CC(=O)OCC1=C2/C(=C\[C@]3(C)CC[C@@](O)(O3)[C@](C)(O)C[C@H]2OC(C)=O)OC1=O
Inchi InChI=1S/C19H24O9/c1-10(20)25-9-12-15-13(27-16(12)22)7-17(3)5-6-19(24,28-17)18(4,23)8-14(15)26-11(2)21/h7,14,23-24H,5-6,8-9H2,1-4H3/b13-7+/t14-,17+,18-,19-/m1/s1
Inchi Key GSADBENAXUTZTK-RRRPBPPSSA-N
3D Structure

 

Calculated Properties
clogP 0.63
TPSA 128.59
HBD 2
HBA 9
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 28
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
9678 Lessingianthus mollissimus No Unknown Catalán, C. A. N., de Iglesias, D. I. A., Kavka, J., Sosa, V. E., & Herz, W. (1986). Sesquiterpene Lactones and Other Constituents of Vernonia mollissima and Vernonia squamulosa. Journal of Natural Products, 49(2), 351–353. https://doi.org/10.1021/np50044a031

 

Bioassay ID NPASS ID Target Activity type Activity