General Characteristics
2D structure
NatID 1260
Common Name NatID_1260
Molecular Formula C19H28O3
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 304.204 g/mol
Other names

 

Representations
Smiles C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@]13CC(=O)[C@H](CC[C@@H]12)C3
Inchi InChI=1S/C19H28O3/c1-17-7-3-8-18(2,16(21)22)14(17)6-9-19-10-12(13(20)11-19)4-5-15(17)19/h12,14-15H,3-11H2,1-2H3,(H,21,22)/t12-,14+,15-,17-,18-,19+/m1/s1
Inchi Key PMCAXNOWFFQTHM-RAFKHUBFSA-N
3D Structure

 

Calculated Properties
clogP 4.05
TPSA 54.37
HBD 1
HBA 2
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 22
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9550 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