General Characteristics
| NatID | 1468 |
| Common Name | NatID_1468 |
| Molecular Formula | C17H14O8 |
| Chemical Class | Flavonoids > O-methylated flavonoids |
| Molecular Weight | 346.069 g/mol |
| Other names | 5188-73-8 |
Representations
| Smiles | COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c1O |
| Inchi | InChI=1S/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(24-2)15(25-11)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3 |
| Inchi Key | KIGVXRGRNLQNNI-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.30 |
| TPSA | 129.59 |
| HBD | 4 |
| HBA | 8 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 3 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 1 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10106 | 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 |
|---|---|---|---|---|
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