2,6,7-Trihydroxy-3-methylnaphthalene-1,4-dione
| Internal ID | 067dcb4f-22f4-48ba-8b8f-270356d9b760 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 4,6,7-trihydroxy-3-methylnaphthalene-1,2-dione |
| SMILES (Canonical) | CC1=C(C2=CC(=C(C=C2C(=O)C1=O)O)O)O |
| SMILES (Isomeric) | CC1=C(C2=CC(=C(C=C2C(=O)C1=O)O)O)O |
| InChI | InChI=1S/C11H8O5/c1-4-9(14)5-2-7(12)8(13)3-6(5)11(16)10(4)15/h2-3,12-14H,1H3 |
| InChI Key | ATRPDMRLQGZDIZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H8O5 |
| Molecular Weight | 220.18 g/mol |
| Exact Mass | 220.03717335 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.15 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| CHEBI:69474 |
| 1333407-58-1 |
| CHEMBL1821741 |
| DTXSID701248616 |
| 2,6,7-Trihydroxy-3-methyl-1,4-naphthalenedione |
| Q27137813 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | - | 0.6221 | 62.21% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7808 | 78.08% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.9210 | 92.10% |
| OATP1B3 inhibitior | + | 0.9749 | 97.49% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9491 | 94.91% |
| P-glycoprotein inhibitior | - | 0.9723 | 97.23% |
| P-glycoprotein substrate | - | 0.9788 | 97.88% |
| CYP3A4 substrate | - | 0.6687 | 66.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8656 | 86.56% |
| CYP3A4 inhibition | - | 0.8198 | 81.98% |
| CYP2C9 inhibition | + | 0.9034 | 90.34% |
| CYP2C19 inhibition | - | 0.6614 | 66.14% |
| CYP2D6 inhibition | - | 0.7940 | 79.40% |
| CYP1A2 inhibition | + | 0.9165 | 91.65% |
| CYP2C8 inhibition | - | 0.9729 | 97.29% |
| CYP inhibitory promiscuity | + | 0.6031 | 60.31% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8854 | 88.54% |
| Carcinogenicity (trinary) | Non-required | 0.4743 | 47.43% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | + | 0.9614 | 96.14% |
| Skin irritation | + | 0.6395 | 63.95% |
| Skin corrosion | - | 0.7864 | 78.64% |
| Ames mutagenesis | - | 0.7037 | 70.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7957 | 79.57% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | + | 0.6628 | 66.28% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5698 | 56.98% |
| Acute Oral Toxicity (c) | III | 0.3990 | 39.90% |
| Estrogen receptor binding | - | 0.5622 | 56.22% |
| Androgen receptor binding | + | 0.5673 | 56.73% |
| Thyroid receptor binding | - | 0.7524 | 75.24% |
| Glucocorticoid receptor binding | + | 0.6524 | 65.24% |
| Aromatase binding | - | 0.6883 | 68.83% |
| PPAR gamma | - | 0.8089 | 80.89% |
| Honey bee toxicity | - | 0.9318 | 93.18% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9922 | 99.22% |
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 | 93.28% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.72% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.06% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.53% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.27% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.15% | 93.40% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.09% | 93.03% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.95% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.60% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135993298 |
| LOTUS | LTS0201788 |
| wikiData | Q104085747 |