General Characteristics
| NatID | 1588 |
| Common Name | NatID_1588 |
| Molecular Formula | C18H16O7 |
| Chemical Class | Flavonoids > O-methylated flavonoids |
| Molecular Weight | 344.090 g/mol |
| Other names | 855-96-9 |
Representations
| Smiles | COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1O |
| Inchi | InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3 |
| Inchi Key | KLAOKWJLUQKWIF-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.90 |
| TPSA | 98.36 |
| HBD | 2 |
| HBA | 7 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 3 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 1 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10273 | Stevia procumbens | No | Low | Sosa, V. E., Gil, R., Oberti, J. C., Kulanthaivel, P., & Herz, W. (1985). Sesquiterpene Lactones and Flavones from Stevia procumbens. Journal of Natural Products, 48(2), 340–341. https://doi.org/10.1021/np50038a037 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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