General Characteristics
| NatID | 501 |
| Common Name | nepetina |
| Molecular Formula | C16H12O7 |
| Chemical Class | Flavonoids > O-methylated flavonoids |
| Molecular Weight | 316.058 g/mol |
| Other names | nepetin |
Representations
| Smiles | COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O |
| Inchi | InChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3 |
| Inchi Key | FHHSEFRSDKWJKJ-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.29 |
| TPSA | 120.36 |
| HBD | 4 |
| HBA | 7 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 3 |
| Heavy Atoms | 23 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 1 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10040 | Gaillardia tontalensis | No | Unknown | Petenatti, E. M., Pestchanker, M. J., Del Vitto, L. A., & Guerreiro, E. (1996). Chemotaxonomy of the argentinian species of Gaillardia. Phytochemistry, 42(5), 1367–1368. https://doi.org/10.1016/0031-9422(96)00104-5 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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