General Characteristics
2D structure
NatID 1574
Common Name NatID_1574
Molecular Formula C24H30O10
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 478.184 g/mol
Other names 380151-48-4

 

Representations
Smiles CC(=O)OC(C)C(C)C(=O)O[C@@H]1OC=C2[C@H]3OC(=O)[C@]4(C)[C@@H](C[C@]25[C@H]1C[C@@H](O)[C@H]54)[C@@H]3OC(C)=O
Inchi InChI=1S/C24H30O10/c1-9(10(2)31-11(3)25)20(28)34-21-13-6-16(27)19-23(5)14-7-24(13,19)15(8-30-21)18(33-22(23)29)17(14)32-12(4)26/h8-10,13-14,16-19,21,27H,6-7H2,1-5H3/t9?,10?,13-,14-,16+,17-,18+,19-,21-,23+,24-/m0/s1
Inchi Key CKNCYEFDEJQIOR-VUWWJGGHSA-N
3D Structure

 

Calculated Properties
clogP 1.24
TPSA 134.66
HBD 1
HBA 10
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 34
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 10

 

Experiments
EID Source Semisynthetic? Confidence level References
10258 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