General Characteristics
2D structure
NatID 1250
Common Name NatID_1250
Molecular Formula C21H26O7
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 390.168 g/mol
Other names

 

Representations
Smiles C=C1CC[C@@H](O)[C@]2(C)C[C@@H](OC(=O)C3=CC(OC)OC3)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12
Inchi InChI=1S/C21H26O7/c1-10-5-6-14(22)21(3)8-13(16-11(2)19(23)28-18(16)17(10)21)27-20(24)12-7-15(25-4)26-9-12/h7,13-18,22H,1-2,5-6,8-9H2,3-4H3/t13-,14-,15?,16-,17-,18+,21+/m1/s1
Inchi Key QSPNDNWVTJMNRO-APFYJYLBSA-N
3D Structure

 

Calculated Properties
clogP 1.66
TPSA 91.29
HBD 1
HBA 7
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 28
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9540 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