General Characteristics
2D structure
NatID 1577
Common Name NatID_1577
Molecular Formula C25H34O9
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 478.220 g/mol
Other names 380151-61-1 380151-52-0

 

Representations
Smiles CCC(C)C(=O)O[C@@H]1[C@@H]2OC(=O)[C@]3(C)[C@H]1C[C@@]14C2=CO[C@@H](OC(=O)C(C)C(C)O)[C@@H]1C[C@@H](O)[C@H]43
Inchi InChI=1S/C25H34O9/c1-6-10(2)20(28)32-17-14-8-25-13-7-16(27)19(25)24(14,5)23(30)33-18(17)15(25)9-31-22(13)34-21(29)11(3)12(4)26/h9-14,16-19,22,26-27H,6-8H2,1-5H3/t10?,11?,12?,13-,14-,16+,17-,18+,19-,22-,24+,25-/m0/s1
Inchi Key AEMNOUFSJNXGFJ-OEWFDCKDSA-N
3D Structure

 

Calculated Properties
clogP 1.69
TPSA 128.59
HBD 2
HBA 9
Rotatable Bonds 6
Aromatic Rings 0
Heavy Atoms 34
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
10261 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