General Characteristics
2D structure
NatID 949
Common Name NatID_949
Molecular Formula C26H38O6
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 446.267 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@@H]2[C@@H](O)/C(C)=C\[C@@H](OC(C)(C)C(=C)C)C[C@@H](C)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12
Inchi InChI=1S/C26H38O6/c1-10-16(5)24(28)30-20-12-15(4)11-19(32-26(8,9)14(2)3)13-17(6)22(27)23-21(20)18(7)25(29)31-23/h10,13,15,19-23,27H,2,7,11-12H2,1,3-6,8-9H3/b16-10-,17-13-/t15-,19+,20+,21-,22+,23+/m1/s1
Inchi Key AMHPTXTUWCEFQO-QWZUQLLQSA-N
3D Structure

 

Calculated Properties
clogP 4.44
TPSA 82.06
HBD 1
HBA 6
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 32
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9026 Vernonanthura lipeoensis No Very High Pollora, G. C., Bardón, A., Catálan, C. A. N., Gedris, T. E., & Herz, W. (2003). Elephantopus-type sesquiterpene lactones from a Vernonanthura species, Vernonanthura nebularum. Biochemical Systematics and Ecology, 31(4), 397–405. https://doi.org/10.1016/s0305-1978(02)00167-9

 

Bioassay ID NPASS ID Target Activity type Activity