General Characteristics
2D structure
NatID 1256
Common Name NatID_1256
Molecular Formula C20H26O6
Chemical Class Hydroxy acids and derivatives > Beta hydroxy acids and derivatives
Molecular Weight 362.173 g/mol
Other names

 

Representations
Smiles C=C1C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]2[C@@H](/C=C(/C)[C@@H]3C[C@H]13)OC(=O)[C@@H]2C
Inchi InChI=1S/C20H26O6/c1-10-6-16-18(12(3)19(23)25-16)17(7-11(2)15-8-14(10)15)26-20(24)13(9-22)4-5-21/h4,6,12,14-18,21-22H,2,5,7-9H2,1,3H3/b10-6-,13-4+/t12-,14+,15-,16-,17-,18+/m1/s1
Inchi Key UTGJUGKMVUPHSS-YHFCKLIISA-N
3D Structure

 

Calculated Properties
clogP 1.53
TPSA 93.06
HBD 2
HBA 6
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 26
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9546 Disynaphia multicrenulata No Very High de Gutierrez, A. N., Bardón, A., Catalán, C. A. N., Gedris, T. B., & Herz, W. (2001). Sesquiterpene lactones and other constituents of Disynaphia multicrenulata from Argentina. Biochemical Systematics and Ecology, 29(6), 633–647. https://doi.org/10.1016/s0305-1978(00)00092-2

 

Bioassay ID NPASS ID Target Activity type Activity