General Characteristics
2D structure
NatID 1571
Common Name NatID_1571
Molecular Formula C27H36O11
Chemical Class Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
Molecular Weight 536.226 g/mol
Other names 123330-13-2

 

Representations
Smiles CC(=O)OC(C)C(C)C(=O)OC1C2OC(=O)C3(C)C1CC14C2=COC(OC(=O)CC(C)(C)O)C1CC(O)C34
Inchi InChI=1S/C27H36O11/c1-11(12(2)35-13(3)28)22(31)37-19-15-8-27-14-7-17(29)21(27)26(15,6)24(32)38-20(19)16(27)10-34-23(14)36-18(30)9-25(4,5)33/h10-12,14-15,17,19-21,23,29,33H,7-9H2,1-6H3
Inchi Key VTJDQCOBISUPSR-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 1.38
TPSA 154.89
HBD 2
HBA 11
Rotatable Bonds 7
Aromatic Rings 0
Heavy Atoms 38
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 11

 

Experiments
EID Source Semisynthetic? Confidence level References
10255 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