General Characteristics
2D structure
NatID 1342
Common Name NatID_1342
Molecular Formula C21H26O9
Chemical Class Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
Molecular Weight 422.158 g/mol
Other names 76248-63-0

 

Representations
Smiles C=C(C)C(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2
Inchi InChI=1S/C21H26O9/c1-11(2)17(23)28-15-9-20(5,25)21(26)7-6-19(4,30-21)8-14-16(15)13(18(24)29-14)10-27-12(3)22/h8,15,25-26H,1,6-7,9-10H2,2-5H3/b14-8+/t15-,19+,20+,21-/m0/s1
Inchi Key BZQDHZDSIXPDSS-CYDVCVIESA-N
3D Structure

 

Calculated Properties
clogP 1.19
TPSA 128.59
HBD 2
HBA 9
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 30
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
9676 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