5-Hydroxy-6-methoxy-2-methylnaphthalene-1,4-dione
| Internal ID | 56238ac4-6234-482d-aff2-bef09a46b1e6 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 5-hydroxy-6-methoxy-2-methylnaphthalene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H10O4/c1-6-5-8(13)10-7(11(6)14)3-4-9(16-2)12(10)15/h3-5,15H,1-2H3 |
| InChI Key | NJXMSERYVIMGTB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H10O4 |
| Molecular Weight | 218.20 g/mol |
| Exact Mass | 218.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.73 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.7042 | 70.42% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7834 | 78.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9151 | 91.51% |
| OATP1B3 inhibitior | + | 0.9750 | 97.50% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8681 | 86.81% |
| P-glycoprotein inhibitior | - | 0.9257 | 92.57% |
| P-glycoprotein substrate | - | 0.8978 | 89.78% |
| CYP3A4 substrate | - | 0.5057 | 50.57% |
| CYP2C9 substrate | - | 0.8007 | 80.07% |
| CYP2D6 substrate | - | 0.8458 | 84.58% |
| CYP3A4 inhibition | - | 0.5576 | 55.76% |
| CYP2C9 inhibition | + | 0.5451 | 54.51% |
| CYP2C19 inhibition | + | 0.6201 | 62.01% |
| CYP2D6 inhibition | - | 0.7580 | 75.80% |
| CYP1A2 inhibition | + | 0.9146 | 91.46% |
| CYP2C8 inhibition | - | 0.7541 | 75.41% |
| CYP inhibitory promiscuity | + | 0.6968 | 69.68% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8935 | 89.35% |
| Carcinogenicity (trinary) | Non-required | 0.5690 | 56.90% |
| Eye corrosion | - | 0.9772 | 97.72% |
| Eye irritation | + | 0.9721 | 97.21% |
| Skin irritation | - | 0.5335 | 53.35% |
| Skin corrosion | - | 0.9645 | 96.45% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7669 | 76.69% |
| Micronuclear | + | 0.7959 | 79.59% |
| Hepatotoxicity | + | 0.5430 | 54.30% |
| skin sensitisation | - | 0.6320 | 63.20% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5801 | 58.01% |
| Acute Oral Toxicity (c) | II | 0.5772 | 57.72% |
| Estrogen receptor binding | + | 0.7528 | 75.28% |
| Androgen receptor binding | + | 0.5802 | 58.02% |
| Thyroid receptor binding | - | 0.7906 | 79.06% |
| Glucocorticoid receptor binding | - | 0.4831 | 48.31% |
| Aromatase binding | - | 0.5243 | 52.43% |
| PPAR gamma | - | 0.5825 | 58.25% |
| Honey bee toxicity | - | 0.9270 | 92.70% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9855 | 98.55% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.56% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.26% | 98.95% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 89.09% | 96.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.41% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.15% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.26% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.61% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.13% | 90.20% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.41% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.59% | 90.00% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 80.89% | 98.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.42% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.34% | 96.09% |
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