General Characteristics
| NatID | 1762 |
| Common Name | NatID_1762 |
| Molecular Formula | C21H20O12 |
| Chemical Class | Flavonoids > Flavonoid glycosides |
| Molecular Weight | 464.095 g/mol |
| Other names | 21637-25-2 |
Representations
| Smiles | O=c1c(O[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 |
| Inchi | InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1 |
| Inchi Key | OPJZLUXFQFQYAI-GNPVFZCLSA-N |
| 3D Structure |
Calculated Properties
| clogP | -0.54 |
| TPSA | 210.51 |
| HBD | 8 |
| HBA | 12 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 3 |
| Heavy Atoms | 33 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 1 |
| Number of NO | 12 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10487 | Heterophyllaea pustulata | No | Low | Núñez Montoya, S. C., Agnese, A. M., & Cabrera, J. L. (2006). Anthraquinone Derivatives from Heterophyllaea pustulata. Journal of Natural Products, 69(5), 801–803. https://doi.org/10.1021/np050181o |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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