General Characteristics
| 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 |
|---|---|---|---|---|
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