Hypoxylone
| Internal ID | 41f3b17f-7e6b-478c-8719-47705a264303 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 2-(4,5-dihydroxynaphthalen-1-yl)-5-hydroxynaphthalene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H12O5/c21-14-5-1-3-11-10(7-8-16(23)18(11)14)13-9-17(24)19-12(20(13)25)4-2-6-15(19)22/h1-9,21-23H |
| InChI Key | DWPXLJQPGHLLCH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H12O5 |
| Molecular Weight | 332.30 g/mol |
| Exact Mass | 332.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.42 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 89701-95-1 |
| 2-(4,5-dihydroxynaphthalen-1-yl)-5-hydroxynaphthalene-1,4-dione |
| C10355 |
| AC1L9DC8 |
| CHEBI:5842 |
| SCHEMBL29449204 |
| DTXSID70331934 |
| Q27106908 |
| 4,5,5'-Trihydroxy[1,2'-binaphthalene]-1',4'-dione |
| 2-(4,5-dihydroxy-1-naphthyl)-5-hydroxy-naphthalene-1,4-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.5315 | 53.15% |
| Blood Brain Barrier | - | 0.7629 | 76.29% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7736 | 77.36% |
| OATP2B1 inhibitior | - | 0.6785 | 67.85% |
| OATP1B1 inhibitior | + | 0.9129 | 91.29% |
| OATP1B3 inhibitior | + | 0.8023 | 80.23% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9838 | 98.38% |
| BSEP inhibitior | - | 0.5924 | 59.24% |
| P-glycoprotein inhibitior | - | 0.9254 | 92.54% |
| P-glycoprotein substrate | - | 0.7859 | 78.59% |
| CYP3A4 substrate | + | 0.5372 | 53.72% |
| CYP2C9 substrate | - | 0.8185 | 81.85% |
| CYP2D6 substrate | - | 0.8514 | 85.14% |
| CYP3A4 inhibition | - | 0.6260 | 62.60% |
| CYP2C9 inhibition | + | 0.9063 | 90.63% |
| CYP2C19 inhibition | + | 0.6109 | 61.09% |
| CYP2D6 inhibition | - | 0.8748 | 87.48% |
| CYP1A2 inhibition | + | 0.8395 | 83.95% |
| CYP2C8 inhibition | - | 0.7246 | 72.46% |
| CYP inhibitory promiscuity | + | 0.8848 | 88.48% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8475 | 84.75% |
| Carcinogenicity (trinary) | Non-required | 0.5611 | 56.11% |
| Eye corrosion | - | 0.9962 | 99.62% |
| Eye irritation | + | 0.9238 | 92.38% |
| Skin irritation | + | 0.5572 | 55.72% |
| Skin corrosion | - | 0.9463 | 94.63% |
| Ames mutagenesis | + | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9287 | 92.87% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | + | 0.4778 | 47.78% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.7190 | 71.90% |
| Acute Oral Toxicity (c) | II | 0.3914 | 39.14% |
| Estrogen receptor binding | + | 0.8622 | 86.22% |
| Androgen receptor binding | + | 0.6973 | 69.73% |
| Thyroid receptor binding | - | 0.6022 | 60.22% |
| Glucocorticoid receptor binding | + | 0.8651 | 86.51% |
| Aromatase binding | + | 0.6224 | 62.24% |
| PPAR gamma | + | 0.9125 | 91.25% |
| Honey bee toxicity | - | 0.8865 | 88.65% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.47% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.68% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.06% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.04% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.72% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.76% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.14% | 99.23% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 89.03% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.44% | 98.75% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.12% | 96.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.32% | 80.78% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.31% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 442747 |
| LOTUS | LTS0253962 |
| wikiData | Q27106908 |