General Characteristics
2D structure
NatID 1584
Common Name NatID_1584
Molecular Formula C27H36O11
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 536.226 g/mol
Other names 380151-63-3 380151-62-2

 

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)C(C)C(C)O)[C@@H]1C[C@@H](O)[C@H]43
Inchi InChI=1S/C27H36O11/c1-11(12(2)28)22(32)37-23-14-7-17(30)21-26(6)15-8-27(14,21)16(10-34-23)20(36-24(26)33)19(15)35-18(31)9-25(4,5)38-13(3)29/h10-12,14-15,17,19-21,23,28,30H,7-9H2,1-6H3/t11?,12?,14-,15-,17+,19-,20+,21-,23-,26+,27-/m0/s1
Inchi Key QIKDZCZRRGRFRD-XNJXUIBTSA-N
3D Structure

 

Calculated Properties
clogP 1.38
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
10268 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