General Characteristics
2D structure
NatID 1450
Common Name NatID_1450
Molecular Formula C17H20O7
Chemical Class Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
Molecular Weight 336.121 g/mol
Other names 23758-17-0

 

Representations
Smiles CC(=O)O[C@@H]1C[C@@H]2O[C@@]2(C)C[C@@H]2OC(=O)[C@H](C)[C@H]2[C@H]2C=C1C(=O)O2
Inchi InChI=1S/C17H20O7/c1-7-14-11-4-9(16(20)22-11)10(21-8(2)18)5-13-17(3,24-13)6-12(14)23-15(7)19/h4,7,10-14H,5-6H2,1-3H3/t7-,10-,11-,12+,13+,14+,17+/m1/s1
Inchi Key ALQWQVLQHXAWBI-KUNSJSANSA-N
3D Structure

 

Calculated Properties
clogP 0.90
TPSA 91.43
HBD 0
HBA 7
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10085 Mikania micrantha No Low Cuenca, M. D. R., Bardon, A., Catalan, C. A. N., & Kokke, W. C. M. C. (1988). Sesquiterpene Lactones from Mikania micrantha. Journal of Natural Products, 51(3), 625–626. https://doi.org/10.1021/np50057a040

 

Bioassay ID NPASS ID Target Activity type Activity