General Characteristics
2D structure
NatID 653
Common Name (10αH)-6β-acetoxy-1α-hydroxyfuranoeremophilan-9-one
Molecular Formula C17H22O5
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 306.147 g/mol
Other names

 

Representations
Smiles CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2[C@@H](O)CC[C@H](C)[C@@]12C
Inchi InChI=1S/C17H22O5/c1-8-7-21-15-12(8)16(22-10(3)18)17(4)9(2)5-6-11(19)13(17)14(15)20/h7,9,11,13,16,19H,5-6H2,1-4H3/t9-,11-,13-,16+,17+/m0/s1
Inchi Key IOHOQAZXFQHSCD-HSBSEGFUSA-N
3D Structure

 

Calculated Properties
clogP 2.80
TPSA 76.74
HBD 1
HBA 5
Rotatable Bonds 1
Aromatic Rings 1
Heavy Atoms 22
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9525 Senecio santelisis No Very High Arias Cassará, M. L., Borkosky, S. A., Sierra, M. G., Bardón, A., & Ybarra, M. I. (2010). Two New Furanoeremophilanes from Senecio santelisis. Chemistry & Biodiversity, 7(7), 1745–1753. https://doi.org/10.1002/cbdv.200900080

 

Bioassay ID NPASS ID Target Activity type Activity