General Characteristics
2D structure
NatID 1148
Common Name NatID_1148
Molecular Formula C20H26O9
Chemical Class Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
Molecular Weight 410.158 g/mol
Other names

 

Representations
Smiles CCC(=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/C20H26O9/c1-5-15(22)27-14-9-19(4,24)20(25)7-6-18(3,29-20)8-13-16(14)12(17(23)28-13)10-26-11(2)21/h8,14,24-25H,5-7,9-10H2,1-4H3/b13-8+/t14-,18+,19+,20-/m0/s1
Inchi Key BEYJNYYINCSQJJ-JVYLMLIESA-N
3D Structure

 

Calculated Properties
clogP 1.02
TPSA 128.59
HBD 2
HBA 9
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 29
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
9344 Baccharis scandens No Unknown Borkosky, S., Valdés, D. A., Bardón, A., Díaz, J. G., & Herz, W. (1996). Sesquiterpene lactones and other constituents of eirmocephala megaphylla and Cyrtocymura cincta. Phytochemistry, 42(6), 1637–1639. https://doi.org/10.1016/0031-9422(96)82943-8

 

Bioassay ID NPASS ID Target Activity type Activity