General Characteristics
| NatID | 506 |
| Common Name | penduletina |
| Molecular Formula | C18H16O7 |
| Chemical Class | Flavonoids > O-methylated flavonoids |
| Molecular Weight | 344.090 g/mol |
| Other names | 569-80-2 |
Representations
| Smiles | COc1cc2oc(-c3ccc(O)cc3)c(OC)c(=O)c2c(O)c1OC |
| Inchi | InChI=1S/C18H16O7/c1-22-12-8-11-13(14(20)17(12)23-2)15(21)18(24-3)16(25-11)9-4-6-10(19)7-5-9/h4-8,19-20H,1-3H3 |
| Inchi Key | YSXFFLGRZJWNFM-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.90 |
| TPSA | 98.36 |
| HBD | 2 |
| HBA | 7 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 3 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 1 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10023 | 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 |
| 10107 | 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... | ||||