General Characteristics
2D structure
NatID 1127
Common Name NatID_1127
Molecular Formula C22H28O8
Chemical Class Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
Molecular Weight 420.178 g/mol
Other names

 

Representations
Smiles CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2OC(=O)C=C(C)C)OC1=O
Inchi InChI=1S/C22H28O8/c1-12(2)8-18(24)28-16-9-13(3)22(26)7-6-21(5,30-22)10-17-19(16)15(20(25)29-17)11-27-14(4)23/h8,10,13,16,26H,6-7,9,11H2,1-5H3/b17-10+/t13-,16+,21-,22+/m1/s1
Inchi Key OAZWWLIYVVFMRD-JXRWWANWSA-N
3D Structure

 

Calculated Properties
clogP 2.46
TPSA 108.36
HBD 1
HBA 8
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 30
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9310 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