General Characteristics
2D structure
NatID 1581
Common Name NatID_1581
Molecular Formula C27H36O10
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 520.231 g/mol
Other names 380151-57-5

 

Representations
Smiles CC(=O)OC(C)C(C)C(=O)O[C@@H]1OC=C2[C@H]3OC(=O)[C@]4(C)[C@@H](C[C@]25[C@H]1C[C@@H](O)[C@H]54)[C@@H]3OC(=O)CC(C)C
Inchi InChI=1S/C27H36O10/c1-11(2)7-19(30)35-20-16-9-27-15-8-18(29)22(27)26(16,6)25(32)36-21(20)17(27)10-33-24(15)37-23(31)12(3)13(4)34-14(5)28/h10-13,15-16,18,20-22,24,29H,7-9H2,1-6H3/t12?,13?,15-,16-,18+,20-,21+,22-,24-,26+,27-/m0/s1
Inchi Key FJWYEMSWLDFIFU-FWDVNVJBSA-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
10265 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