General Characteristics
| NatID | 220 |
| Common Name | 1,6-Dihydroxy-7-methoxy-2-methylanthraquinone |
| Molecular Formula | C16H12O5 |
| Chemical Class | Anthracenes > Anthraquinones |
| Molecular Weight | 284.068 g/mol |
| Other names |
Representations
| Smiles | COc1cc2c(cc1O)C(=O)c1ccc(C)c(O)c1C2=O |
| Inchi | InChI=1S/C16H12O5/c1-7-3-4-8-13(14(7)18)16(20)10-6-12(21-2)11(17)5-9(10)15(8)19/h3-6,17-18H,1-2H3 |
| Inchi Key | WOIOFXQYOYTGGM-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.19 |
| TPSA | 83.83 |
| HBD | 2 |
| HBA | 5 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 2 |
| Heavy Atoms | 21 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9685 | Heterophyllaea pustulata | No | Very High | 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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