General Characteristics
| NatID | 1510 |
| Common Name | NatID_1510 |
| Molecular Formula | C18H16O8 |
| Chemical Class | Flavonoids > O-methylated flavonoids |
| Molecular Weight | 360.085 g/mol |
| Other names | 548-74-3 |
Representations
| Smiles | COc1ccc(-c2oc3cc(OC)c(O)c(O)c3c(=O)c2OC)cc1O |
| Inchi | InChI=1S/C18H16O8/c1-23-10-5-4-8(6-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3 |
| Inchi Key | UQBUUCDVKDSHCE-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 |
|---|---|---|---|---|
| 10187 | 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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