General Characteristics
| NatID | 228 |
| Common Name | Rubiadin 1-Methyl Ether |
| Molecular Formula | C16H12O4 |
| Chemical Class | Anthracenes > Anthraquinones |
| Molecular Weight | 268.074 g/mol |
| Other names |
Representations
| Smiles | COc1c(C)c(O)cc2c1C(=O)c1ccccc1C2=O |
| Inchi | InChI=1S/C16H12O4/c1-8-12(17)7-11-13(16(8)20-2)15(19)10-6-4-3-5-9(10)14(11)18/h3-7,17H,1-2H3 |
| Inchi Key | NTBUBTCXACOEEC-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.48 |
| TPSA | 63.60 |
| HBD | 1 |
| HBA | 4 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 2 |
| Heavy Atoms | 20 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9680 | 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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