General Characteristics
2D structure
NatID 1437
Common Name NatID_1437
Molecular Formula C22H38O5
Chemical Class Lactones > Gamma butyrolactones
Molecular Weight 382.272 g/mol
Other names 101899-70-1

 

Representations
Smiles COC(=O)[C@@H]1[C@H](CCCCCCCCCCCCCC(C)=O)OC(=O)[C@H]1C
Inchi InChI=1S/C22H38O5/c1-17(23)15-13-11-9-7-5-4-6-8-10-12-14-16-19-20(22(25)26-3)18(2)21(24)27-19/h18-20H,4-16H2,1-3H3/t18-,19-,20-/m0/s1
Inchi Key NAZDALCGSUYENB-UFYCRDLUSA-N
3D Structure

 

Calculated Properties
clogP 5.00
TPSA 69.67
HBD 0
HBA 5
Rotatable Bonds 15
Aromatic Rings 0
Heavy Atoms 27
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
10072 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