General Characteristics
2D structure
NatID 1572
Common Name NatID_1572
Molecular Formula C22H28O9
Chemical Class Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
Molecular Weight 436.173 g/mol
Other names 379725-91-4

 

Representations
Smiles CC(=O)O[C@@H]1[C@@H]2OC(=O)[C@]3(C)[C@H]1C[C@@]14C2=CO[C@@H](OC(=O)CC(C)(C)O)[C@@H]1C[C@@H](O)[C@H]43
Inchi InChI=1S/C22H28O9/c1-9(23)29-15-11-6-22-10-5-13(24)17(22)21(11,4)19(26)31-16(15)12(22)8-28-18(10)30-14(25)7-20(2,3)27/h8,10-11,13,15-18,24,27H,5-7H2,1-4H3/t10-,11-,13+,15-,16+,17-,18-,21+,22-/m0/s1
Inchi Key HIDSKEIMSAUSKT-VRISSCDISA-N
3D Structure

 

Calculated Properties
clogP 0.81
TPSA 128.59
HBD 2
HBA 9
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 31
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
10256 Trixis pallida No Low Kotowicz, C., Hernández, L. R., Cerda-García-Rojas, C. M., Villecco, M. B., Catalán, C. A. N., & Joseph-Nathan, P. (2001). Absolute Configuration of Trixanolides from Trixis pallida. Journal of Natural Products, 64(10), 1326–1331. https://doi.org/10.1021/np010191z

 

Bioassay ID NPASS ID Target Activity type Activity