4-(1-Hydroxybut-2-enyl)-1,4-dihydro-2,3-benzodioxocin-10-ol
| Internal ID | 400a527f-9acb-424b-972f-8b1e920a2a81 |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | 4-(1-hydroxybut-2-enyl)-1,4-dihydro-2,3-benzodioxocin-10-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H16O4/c1-2-4-13(16)14-8-7-10-5-3-6-12(15)11(10)9-17-18-14/h2-8,13-16H,9H2,1H3 |
| InChI Key | FEBWDEBUAVAUDH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H16O4 |
| Molecular Weight | 248.27 g/mol |
| Exact Mass | 248.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | + | 0.5733 | 57.33% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6759 | 67.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9203 | 92.03% |
| OATP1B3 inhibitior | + | 0.9663 | 96.63% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8268 | 82.68% |
| P-glycoprotein inhibitior | - | 0.9099 | 90.99% |
| P-glycoprotein substrate | - | 0.7744 | 77.44% |
| CYP3A4 substrate | + | 0.5297 | 52.97% |
| CYP2C9 substrate | - | 0.6117 | 61.17% |
| CYP2D6 substrate | - | 0.7094 | 70.94% |
| CYP3A4 inhibition | - | 0.8684 | 86.84% |
| CYP2C9 inhibition | - | 0.7820 | 78.20% |
| CYP2C19 inhibition | - | 0.7676 | 76.76% |
| CYP2D6 inhibition | - | 0.9094 | 90.94% |
| CYP1A2 inhibition | + | 0.5758 | 57.58% |
| CYP2C8 inhibition | - | 0.6280 | 62.80% |
| CYP inhibitory promiscuity | - | 0.7744 | 77.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8622 | 86.22% |
| Carcinogenicity (trinary) | Non-required | 0.5058 | 50.58% |
| Eye corrosion | - | 0.9536 | 95.36% |
| Eye irritation | - | 0.4934 | 49.34% |
| Skin irritation | - | 0.6315 | 63.15% |
| Skin corrosion | - | 0.9150 | 91.50% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6953 | 69.53% |
| Micronuclear | + | 0.5340 | 53.40% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.5752 | 57.52% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6814 | 68.14% |
| Acute Oral Toxicity (c) | III | 0.5702 | 57.02% |
| Estrogen receptor binding | + | 0.6224 | 62.24% |
| Androgen receptor binding | - | 0.6809 | 68.09% |
| Thyroid receptor binding | - | 0.5506 | 55.06% |
| Glucocorticoid receptor binding | - | 0.7948 | 79.48% |
| Aromatase binding | - | 0.6259 | 62.59% |
| PPAR gamma | + | 0.6390 | 63.90% |
| Honey bee toxicity | - | 0.8893 | 88.93% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.6482 | 64.82% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.20% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.47% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.87% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.35% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.45% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.32% | 94.73% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.39% | 90.24% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.90% | 93.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.20% | 93.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 82.26% | 98.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.18% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.87% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.75% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.25% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.08% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162958478 |
| LOTUS | LTS0181176 |
| wikiData | Q103818922 |