General Characteristics
2D structure
NatID 1569
Common Name NatID_1569
Molecular Formula C27H36O11
Chemical Class Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
Molecular Weight 536.226 g/mol
Other names 123307-67-5

 

Representations
Smiles CC(=O)OC(C)C(C)C(=O)OC1C2OC(=O)C3(C)C1CC14C2=COC(OC(=O)C(C)C(C)O)C1CC(O)C34
Inchi InChI=1S/C27H36O11/c1-10(12(3)28)22(31)38-24-15-7-18(30)21-26(6)16-8-27(15,21)17(9-34-24)20(37-25(26)33)19(16)36-23(32)11(2)13(4)35-14(5)29/h9-13,15-16,18-21,24,28,30H,7-8H2,1-6H3
Inchi Key IGQZHIZFGUBEPH-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 1.23
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
10253 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