General Characteristics
| NatID | 1508 |
| Common Name | NatID_1508 |
| Molecular Formula | C17H14O8 |
| Chemical Class | Flavonoids > O-methylated flavonoids |
| Molecular Weight | 346.069 g/mol |
| Other names | 36034-36-3 |
Representations
| Smiles | COc1cc(-c2oc3cc(O)c(O)c(O)c3c(=O)c2OC)ccc1O |
| Inchi | InChI=1S/C17H14O8/c1-23-10-5-7(3-4-8(10)18)16-17(24-2)15(22)12-11(25-16)6-9(19)13(20)14(12)21/h3-6,18-21H,1-2H3 |
| Inchi Key | ZEECPORNNVVCTB-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 |
|---|---|---|---|---|
| 10185 | Pterocaulon purpurascens | No | Low | Debenedetti, S. L., Nadinic, E. L., Gomez, M. A., & Coussio, J. D. (1987). Polyphenols Isolated from Pterocaulon purpurascens, I. 6-Hydroxyflavonoids. Journal of Natural Products, 50(3), 512–513. https://doi.org/10.1021/np50051a033 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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