General Characteristics
| NatID | 507 |
| Common Name | 3,6,7-tri-O-metil-quercetagenina |
| Molecular Formula | C18H16O8 |
| Chemical Class | Flavonoids > O-methylated flavonoids |
| Molecular Weight | 360.085 g/mol |
| Other names | 14965-20-9 |
Representations
| Smiles | COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC |
| Inchi | InChI=1S/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3 |
| Inchi Key | BYWLLSQTJBXAPV-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.60 |
| TPSA | 118.59 |
| HBD | 3 |
| HBA | 8 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 3 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 1 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10021 | Tessaria integrifolia | No | Unknown | Guerreiro, E., Pestchanker, M. J., Vitto, L. D., & Giordano, O. S. (1990). Sesquiterpenes and flavonoids from Tessaria species. Phytochemistry, 29(3), 877–879. https://doi.org/10.1016/0031-9422(90)80037-h |
| 10104 | Acanthospermum australe | No | Low | Debenedetti, S., Martino, V., Palacios, P., & Coussio, J. D. (1987). 6-Methoxy Flavonoids from Acanthospermum australe. Journal of Natural Products, 50(2), 325–325. https://doi.org/10.1021/np50050a054 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||