General Characteristics
| NatID | 1670 |
| Common Name | NatID_1670 |
| Molecular Formula | C17H14O6 |
| Chemical Class | Flavonoids > Flavones |
| Molecular Weight | 314.079 g/mol |
| Other names | 22399-73-1 |
Representations
| Smiles | COc1cc(O)c2c(=O)c(O)c(-c3ccccc3)oc2c1OC |
| Inchi | InChI=1S/C17H14O6/c1-21-11-8-10(18)12-13(19)14(20)15(9-6-4-3-5-7-9)23-17(12)16(11)22-2/h3-8,18,20H,1-2H3 |
| Inchi Key | CILMBWBPHLLNEH-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.89 |
| TPSA | 89.13 |
| HBD | 2 |
| HBA | 6 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 3 |
| Heavy Atoms | 23 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 1 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10373 | 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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