General Characteristics
2D structure
NatID 1262
Common Name NatID_1262
Molecular Formula C20H28O3
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 316.204 g/mol
Other names

 

Representations
Smiles C=C1C(=O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C@@H]1C3
Inchi InChI=1S/C20H28O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-15H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15-,18-,19-,20-/m1/s1
Inchi Key WQBNGXOJBVBQKP-OFXPRUCISA-N
3D Structure

 

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

 

Experiments
EID Source Semisynthetic? Confidence level References
9552 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