General Characteristics
2D structure
NatID 1705
Common Name NatID_1705
Molecular Formula C15H20O2
Chemical Class Cycloheptapyrans
Molecular Weight 232.146 g/mol
Other names 150375-22-7

 

Representations
Smiles Cc1oc(=O)cc2c1CC(C)(C)CC1CC21C
Inchi InChI=1S/C15H20O2/c1-9-11-8-14(2,3)6-10-7-15(10,4)12(11)5-13(16)17-9/h5,10H,6-8H2,1-4H3
Inchi Key PWSPHWLLNDWGKG-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 3.20
TPSA 30.21
HBD 0
HBA 2
Rotatable Bonds 0
Aromatic Rings 1
Heavy Atoms 17
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
10427 Porella swartziana No Low Bovi Mitre, G., Kamiya, N., Bardón, A., & Asakawa, Y. (2003). Africane-Type Sesquiterpenoids from the Argentine Liverwort Porella swartziana and Their Antibacterial Activity. Journal of Natural Products, 67(1), 31–36. https://doi.org/10.1021/np030074z

 

Bioassay ID NPASS ID Target Activity type Activity