General Characteristics
2D structure
NatID 954
Common Name NatID_954
Molecular Formula C9H11NO3
Chemical Class Carboxylic acids and derivatives > Amino acids, peptides, and analogues
Molecular Weight 181.074 g/mol
Other names

 

Representations
Smiles N[C@@H](Cc1ccc(O)cc1)C(=O)O
Inchi InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
Inchi Key OUYCCCASQSFEME-QMMMGPOBSA-N
3D Structure

 

Calculated Properties
clogP 0.35
TPSA 83.55
HBD 3
HBA 3
Rotatable Bonds 3
Aromatic Rings 1
Heavy Atoms 13
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9041 Dalea elegans No Very High Peralta, M. A., Santi, M. D., Agnese, A. M., Cabrera, J. L., & Ortega, M. G. (2014). Flavanoids from Dalea elegans: Chemical reassignment and determination of kinetics parameters related to their anti-tyrosinase activity. Phytochemistry Letters, 10, 260–267. https://doi.org/10.1016/j.phytol.2014.10.012

 

Bioassay ID NPASS ID Target Activity type Activity