General Characteristics
2D structure
NatID 1587
Common Name NatID_1587
Molecular Formula C34H37F3O12
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 694.224 g/mol
Other names 380151-66-6

 

Representations
Smiles CO[C@](C(=O)O[C@@H]1C[C@H]2[C@H](OC(=O)C(C)C(C)OC(C)=O)OC=C3[C@H]4OC(=O)[C@]5(C)[C@@H](C[C@@]32[C@@H]15)[C@@H]4OC(C)=O)(c1ccccc1)C(F)(F)F
Inchi InChI=1S/C34H37F3O12/c1-15(16(2)45-17(3)38)27(40)49-28-20-12-23(47-30(42)33(43-6,34(35,36)37)19-10-8-7-9-11-19)26-31(5)21-13-32(20,26)22(14-44-28)25(48-29(31)41)24(21)46-18(4)39/h7-11,14-16,20-21,23-26,28H,12-13H2,1-6H3/t15?,16?,20-,21-,23+,24-,25+,26-,28-,31+,32-,33-/m0/s1
Inchi Key YMFCRBALFOFSDP-FLIYFWMGSA-N
3D Structure

 

Calculated Properties
clogP 3.89
TPSA 149.96
HBD 0
HBA 12
Rotatable Bonds 9
Aromatic Rings 1
Heavy Atoms 49
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 12

 

Experiments
EID Source Semisynthetic? Confidence level References
10271 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