General Characteristics
2D structure
NatID 1578
Common Name NatID_1578
Molecular Formula C29H38O12
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 578.236 g/mol
Other names 380151-54-2

 

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)C(C)C(C)OC(C)=O
Inchi InChI=1S/C29H38O12/c1-11(13(3)37-15(5)30)24(33)39-21-18-9-29-17-8-20(32)23(29)28(18,7)27(35)40-22(21)19(29)10-36-26(17)41-25(34)12(2)14(4)38-16(6)31/h10-14,17-18,20-23,26,32H,8-9H2,1-7H3/t11?,12?,13?,14?,17-,18-,20+,21-,22+,23-,26-,28+,29-/m0/s1
Inchi Key KVHUUYABCVMYJE-IDMHQOEGSA-N
3D Structure

 

Calculated Properties
clogP 1.81
TPSA 160.96
HBD 1
HBA 12
Rotatable Bonds 8
Aromatic Rings 0
Heavy Atoms 41
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 12

 

Experiments
EID Source Semisynthetic? Confidence level References
10262 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