General Characteristics
2D structure
NatID 1575
Common Name NatID_1575
Molecular Formula C22H28O9
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 436.173 g/mol
Other names 380151-50-8 380151-49-5

 

Representations
Smiles CC(=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/C22H28O9/c1-8(9(2)23)18(26)31-19-11-5-14(25)17-21(4)12-6-22(11,17)13(7-28-19)16(30-20(21)27)15(12)29-10(3)24/h7-9,11-12,14-17,19,23,25H,5-6H2,1-4H3/t8?,9?,11-,12-,14+,15-,16+,17-,19-,21+,22-/m0/s1
Inchi Key AHSPVZOCNXATQL-VREZJOOMSA-N
3D Structure

 

Calculated Properties
clogP 0.67
TPSA 128.59
HBD 2
HBA 9
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 31
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
10259 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