General Characteristics
2D structure
NatID 1579
Common Name NatID_1579
Molecular Formula C29H38O12
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 578.236 g/mol
Other names 380151-55-3

 

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)OC(C)=O
Inchi InChI=1S/C29H38O12/c1-12(13(2)37-14(3)30)24(34)40-25-16-8-19(32)23-28(7)17-9-29(16,23)18(11-36-25)22(39-26(28)35)21(17)38-20(33)10-27(5,6)41-15(4)31/h11-13,16-17,19,21-23,25,32H,8-10H2,1-7H3/t12?,13?,16-,17-,19+,21-,22+,23-,25-,28+,29-/m0/s1
Inchi Key QBASSXFOELXVBH-ZOKBNHFKSA-N
3D Structure

 

Calculated Properties
clogP 1.95
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
10263 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