1-Butanoyl-2,4,5-trihydroxy-7-methoxyanthracene-9,10-dione
| Internal ID | ae071951-6425-431e-a3af-6af30be57ffb |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1-butanoyl-2,4,5-trihydroxy-7-methoxyanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H16O7/c1-3-4-10(20)15-12(22)7-13(23)16-17(15)18(24)9-5-8(26-2)6-11(21)14(9)19(16)25/h5-7,21-23H,3-4H2,1-2H3 |
| InChI Key | GHWOYWBEOYLCPN-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C19H16O7 |
| Molecular Weight | 356.30 g/mol |
| Exact Mass | 356.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| Rubrocomatulin 6-methyl ether |
| 1-butanoyl-2,4,5-trihydroxy-7-methoxyanthracene-9,10-dione |
| CHEMBL4639283 |
| SCHEMBL16225981 |
| DTXSID50314745 |
| NSC288034 |
| NSC-288034 |
| Anthraquinone,4,5-trihydroxy-7-methoxy- |
| RUBROCOMATULIN 6-METHYL ETHER (AN) |
| 9, 2,4,5-trihydroxy-7-methoxy-1-(1-oxobutyl)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9531 | 95.31% |
| Caco-2 | - | 0.5381 | 53.81% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8347 | 83.47% |
| OATP2B1 inhibitior | - | 0.5680 | 56.80% |
| OATP1B1 inhibitior | + | 0.8851 | 88.51% |
| OATP1B3 inhibitior | + | 0.9536 | 95.36% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5223 | 52.23% |
| P-glycoprotein inhibitior | - | 0.7624 | 76.24% |
| P-glycoprotein substrate | - | 0.8110 | 81.10% |
| CYP3A4 substrate | - | 0.5187 | 51.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7742 | 77.42% |
| CYP3A4 inhibition | - | 0.5795 | 57.95% |
| CYP2C9 inhibition | + | 0.5663 | 56.63% |
| CYP2C19 inhibition | + | 0.5220 | 52.20% |
| CYP2D6 inhibition | - | 0.6460 | 64.60% |
| CYP1A2 inhibition | + | 0.8756 | 87.56% |
| CYP2C8 inhibition | - | 0.5821 | 58.21% |
| CYP inhibitory promiscuity | + | 0.5901 | 59.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8765 | 87.65% |
| Carcinogenicity (trinary) | Non-required | 0.6764 | 67.64% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | + | 0.8193 | 81.93% |
| Skin irritation | - | 0.7975 | 79.75% |
| Skin corrosion | - | 0.8786 | 87.86% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6549 | 65.49% |
| Micronuclear | - | 0.5641 | 56.41% |
| Hepatotoxicity | + | 0.6228 | 62.28% |
| skin sensitisation | - | 0.8985 | 89.85% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.4884 | 48.84% |
| Acute Oral Toxicity (c) | III | 0.5542 | 55.42% |
| Estrogen receptor binding | + | 0.8839 | 88.39% |
| Androgen receptor binding | - | 0.4887 | 48.87% |
| Thyroid receptor binding | - | 0.6817 | 68.17% |
| Glucocorticoid receptor binding | + | 0.8906 | 89.06% |
| Aromatase binding | + | 0.5484 | 54.84% |
| PPAR gamma | + | 0.8203 | 82.03% |
| Honey bee toxicity | - | 0.9230 | 92.30% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9772 | 97.72% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.87% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.23% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.37% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.33% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.84% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.80% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.57% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.34% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.97% | 99.15% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.67% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.50% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.16% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.72% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 324095 |
| LOTUS | LTS0186620 |
| wikiData | Q82067050 |