General Characteristics
2D structure
NatID 1568
Common Name NatID_1568
Molecular Formula C27H36O11
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 536.226 g/mol
Other names 123307-66-4

 

Representations
Smiles CC(=O)OC(C)(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/C27H36O11/c1-12(28)38-25(4,5)10-18(31)35-19-14-8-27-13-7-16(29)21(27)26(14,6)23(32)37-20(19)15(27)11-34-22(13)36-17(30)9-24(2,3)33/h11,13-14,16,19-22,29,33H,7-10H2,1-6H3/t13-,14-,16+,19-,20+,21-,22-,26+,27-/m0/s1
Inchi Key LPOMEPAGDXRBPU-ZTWMRNFYSA-N
3D Structure

 

Calculated Properties
clogP 1.52
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
10252 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