General Characteristics
| NatID | 1669 |
| Common Name | NatID_1669 |
| Molecular Formula | C17H16O7 |
| Chemical Class | Flavonoids > O-methylated flavonoids |
| Molecular Weight | 332.090 g/mol |
| Other names | 100009-93-6 |
Representations
| Smiles | COc1cc([C@@H]2CC(=O)c3c(O)cc(O)c(OC)c3O2)ccc1O |
| Inchi | InChI=1S/C17H16O7/c1-22-14-5-8(3-4-9(14)18)13-7-11(20)15-10(19)6-12(21)16(23-2)17(15)24-13/h3-6,13,18-19,21H,7H2,1-2H3/t13-/m0/s1 |
| Inchi Key | SIBOXXWFOGWBSM-ZDUSSCGKSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.53 |
| TPSA | 105.45 |
| HBD | 3 |
| HBA | 7 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 2 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10372 | Achyrocline tomentosa | No | Low | Ferraro, G. E., Martino, V. S., Villar, S. I., & Coussio, J. D. (1985). Flavonoids from Achyrocline tomentosa. Journal of Natural Products, 48(5), 817–818. https://doi.org/10.1021/np50041a019 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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