General Characteristics
2D structure
NatID 1585
Common Name NatID_1585
Molecular Formula C27H36O11
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 536.226 g/mol
Other names 380151-64-4

 

Representations
Smiles CC(=O)OC(C)C(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/C27H36O11/c1-10(12(3)28)22(31)38-24-15-7-18(30)21-26(6)16-8-27(15,21)17(9-34-24)20(37-25(26)33)19(16)36-23(32)11(2)13(4)35-14(5)29/h9-13,15-16,18-21,24,28,30H,7-8H2,1-6H3/t10?,11?,12?,13?,15-,16-,18+,19-,20+,21-,24-,26+,27-/m0/s1
Inchi Key IGQZHIZFGUBEPH-XDWAVVANSA-N
3D Structure

 

Calculated Properties
clogP 1.23
TPSA 154.89
HBD 2
HBA 11
Rotatable Bonds 7
Aromatic Rings 0
Heavy Atoms 38
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 11

 

Experiments
EID Source Semisynthetic? Confidence level References
10269 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