General Characteristics
2D structure
NatID 1582
Common Name NatID_1582
Molecular Formula C30H42O11
Chemical Class Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
Molecular Weight 578.273 g/mol
Other names 380151-59-7 380151-58-6

 

Representations
Smiles CCC(C)C(=O)O[C@@H]1C[C@H]2[C@H](OC(=O)C(C)C(C)O)OC=C3[C@H]4OC(=O)[C@]5(C)[C@@H](C[C@@]32[C@@H]15)[C@@H]4OC(=O)CC(C)(C)O
Inchi InChI=1S/C30H42O11/c1-8-13(2)24(33)38-19-9-16-26(41-25(34)14(3)15(4)31)37-12-18-22-21(39-20(32)11-28(5,6)36)17-10-30(16,18)23(19)29(17,7)27(35)40-22/h12-17,19,21-23,26,31,36H,8-11H2,1-7H3/t13?,14?,15?,16-,17-,19+,21-,22+,23-,26-,29+,30-/m0/s1
Inchi Key MMIRPMYKPMCCEM-USQOIIBHSA-N
3D Structure

 

Calculated Properties
clogP 2.41
TPSA 154.89
HBD 2
HBA 11
Rotatable Bonds 9
Aromatic Rings 0
Heavy Atoms 41
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 11

 

Experiments
EID Source Semisynthetic? Confidence level References
10266 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