General Characteristics
2D structure
NatID 1406
Common Name NatID_1406
Molecular Formula C21H28O5
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 360.194 g/mol
Other names

 

Representations
Smiles C/C=C(\C)C(=O)CO[C@@H]1c2c(C)coc2C(=O)[C@@H]2[C@@H](O)CC[C@H](C)[C@@]12C
Inchi InChI=1S/C21H28O5/c1-6-11(2)15(23)10-26-20-16-12(3)9-25-19(16)18(24)17-14(22)8-7-13(4)21(17,20)5/h6,9,13-14,17,20,22H,7-8,10H2,1-5H3/b11-6+/t13-,14-,17-,20+,21+/m0/s1
Inchi Key NWGATPYCDHWUEZ-OCQNMITQSA-N
3D Structure

 

Calculated Properties
clogP 3.79
TPSA 76.74
HBD 1
HBA 5
Rotatable Bonds 4
Aromatic Rings 1
Heavy Atoms 26
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
10027 Senecio filaginoides No Unknown de Salmeron, M., Kavka, J., & Giordano, O. (1983). Furanoeremophilanes inSenecio filaginoidesandS. pinnatus. Planta Medica, 47(04), 221–223. https://doi.org/10.1055/s-2007-969991

 

Bioassay ID NPASS ID Target Activity type Activity