General Characteristics
2D structure
NatID 1573
Common Name NatID_1573
Molecular Formula C25H34O9
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 478.220 g/mol
Other names 379725-95-8

 

Representations
Smiles CC(C)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/C25H34O9/c1-11(2)6-16(27)32-18-13-8-25-12-7-15(26)20(25)24(13,5)22(29)34-19(18)14(25)10-31-21(12)33-17(28)9-23(3,4)30/h10-13,15,18-21,26,30H,6-9H2,1-5H3/t12-,13-,15+,18-,19+,20-,21-,24+,25-/m0/s1
Inchi Key TUVKDFBNNVZLHZ-RJZVGFKWSA-N
3D Structure

 

Calculated Properties
clogP 1.84
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
10257 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