General Characteristics
2D structure
NatID 1352
Common Name NatID_1352
Molecular Formula C33H56O4
Chemical Class Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives
Molecular Weight 516.418 g/mol
Other names

 

Representations
Smiles CCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(OC)c(O)c1
Inchi InChI=1S/C33H56O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-37-33(35)27-25-30-24-26-32(36-2)31(34)29-30/h24-27,29,34H,3-23,28H2,1-2H3/b27-25+
Inchi Key KLESNKFHLMNNAB-IMVLJIQESA-N
3D Structure

 

Calculated Properties
clogP 10.17
TPSA 55.76
HBD 1
HBA 4
Rotatable Bonds 25
Aromatic Rings 1
Heavy Atoms 37
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9726 Nassauvia axillaris No Very High Kotowicz, C., Catalán, C. A. N., Griffin, C. L., & Herz, W. (2005). Triterpenes and other constituents of Nassauvia axillaris. Biochemical Systematics and Ecology, 33(7), 737–742. https://doi.org/10.1016/j.bse.2004.12.008

 

Bioassay ID NPASS ID Target Activity type Activity