General Characteristics
2D structure
NatID 1436
Common Name NatID_1436
Molecular Formula C21H36O5
Chemical Class Lactones > Gamma butyrolactones
Molecular Weight 368.256 g/mol
Other names 101899-68-7

 

Representations
Smiles CC(=O)CCCCCCCCCCCCC[C@@H]1OC(=O)[C@@H](C)[C@@H]1C(=O)O
Inchi InChI=1S/C21H36O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h17-19H,3-15H2,1-2H3,(H,23,24)/t17-,18-,19-/m0/s1
Inchi Key SPGPUDJMXMJNCU-FHWLQOOXSA-N
3D Structure

 

Calculated Properties
clogP 4.91
TPSA 80.67
HBD 1
HBA 4
Rotatable Bonds 15
Aromatic Rings 0
Heavy Atoms 26
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
10071 Punctelia No Low Maier, M. S., González Marimon, D. I., Stortz, C. A., & Adler, M. T. (1999). A Revised Structure for (−)-Dihydropertusaric Acid, a γ-Butyrolactone Acid from the Lichen Punctelia microsticta. Journal of Natural Products, 62(11), 1565–1567. https://doi.org/10.1021/np990110n

 

Bioassay ID NPASS ID Target Activity type Activity