General Characteristics
2D structure
NatID 1580
Common Name NatID_1580
Molecular Formula C27H36O10
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 520.231 g/mol
Other names 380151-56-4

 

Representations
Smiles CCC(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)OC(C)=O)[C@@H]1C[C@@H](O)[C@H]43
Inchi InChI=1S/C27H36O10/c1-7-11(2)22(30)35-19-16-9-27-15-8-18(29)21(27)26(16,6)25(32)36-20(19)17(27)10-33-24(15)37-23(31)12(3)13(4)34-14(5)28/h10-13,15-16,18-21,24,29H,7-9H2,1-6H3/t11?,12?,13?,15-,16-,18+,19-,20+,21-,24-,26+,27-/m0/s1
Inchi Key WHLRUXFYZDRBPH-FQNRDVSHSA-N
3D Structure

 

Calculated Properties
clogP 2.26
TPSA 134.66
HBD 1
HBA 10
Rotatable Bonds 7
Aromatic Rings 0
Heavy Atoms 37
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 10

 

Experiments
EID Source Semisynthetic? Confidence level References
10264 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