General Characteristics
| NatID | 1761 |
| Common Name | NatID_1761 |
| Molecular Formula | C18H22O11 |
| Chemical Class | Organooxygen compounds > Carbohydrates and carbohydrate conjugates |
| Molecular Weight | 414.116 g/mol |
| Other names | 14259-45-1 |
Representations
| Smiles | CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32 |
| Inchi | InChI=1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1 |
| Inchi Key | IBIPGYWNOBGEMH-DILZHRMZSA-N |
| 3D Structure |
Calculated Properties
| clogP | -2.30 |
| TPSA | 161.21 |
| HBD | 4 |
| HBA | 11 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 0 |
| Heavy Atoms | 29 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 11 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10486 | 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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