General Characteristics
2D structure
NatID 1261
Common Name NatID_1261
Molecular Formula C20H28O3
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 316.204 g/mol
Other names

 

Representations
Smiles C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@]13C=C(C=O)[C@H](CC[C@H]21)C3
Inchi InChI=1S/C20H28O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h11-13,15-16H,3-10H2,1-2H3,(H,22,23)/t13-,15+,16-,18-,19-,20+/m1/s1
Inchi Key DIURMAFIAYOVGU-SZBXVYAMSA-N
3D Structure

 

Calculated Properties
clogP 4.22
TPSA 54.37
HBD 1
HBA 2
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 23
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9551 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