Halomadurone B
| Internal ID | 91464a72-9f8e-4c16-800f-c4c79a717c43 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 2-(dichloromethyl)-6-[(1E,3E)-3-methylhexa-1,3-dienyl]pyran-4-one |
| SMILES (Canonical) | CCC=C(C)C=CC1=CC(=O)C=C(O1)C(Cl)Cl |
| SMILES (Isomeric) | CC/C=C(\C)/C=C/C1=CC(=O)C=C(O1)C(Cl)Cl |
| InChI | InChI=1S/C13H14Cl2O2/c1-3-4-9(2)5-6-11-7-10(16)8-12(17-11)13(14)15/h4-8,13H,3H2,1-2H3/b6-5+,9-4+ |
| InChI Key | AEFPQCAIXWXPSX-BZNITXMSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H14Cl2O2 |
| Molecular Weight | 273.15 g/mol |
| Exact Mass | 272.0370851 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.49 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8792 | 87.92% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6332 | 63.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9021 | 90.21% |
| OATP1B3 inhibitior | + | 0.9651 | 96.51% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7766 | 77.66% |
| P-glycoprotein inhibitior | - | 0.9024 | 90.24% |
| P-glycoprotein substrate | - | 0.8697 | 86.97% |
| CYP3A4 substrate | - | 0.5477 | 54.77% |
| CYP2C9 substrate | - | 0.8067 | 80.67% |
| CYP2D6 substrate | - | 0.8339 | 83.39% |
| CYP3A4 inhibition | - | 0.5793 | 57.93% |
| CYP2C9 inhibition | - | 0.6682 | 66.82% |
| CYP2C19 inhibition | + | 0.8134 | 81.34% |
| CYP2D6 inhibition | - | 0.8120 | 81.20% |
| CYP1A2 inhibition | + | 0.7001 | 70.01% |
| CYP2C8 inhibition | - | 0.8842 | 88.42% |
| CYP inhibitory promiscuity | + | 0.7635 | 76.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6387 | 63.87% |
| Carcinogenicity (trinary) | Non-required | 0.6196 | 61.96% |
| Eye corrosion | - | 0.7238 | 72.38% |
| Eye irritation | - | 0.8291 | 82.91% |
| Skin irritation | + | 0.5836 | 58.36% |
| Skin corrosion | - | 0.5614 | 56.14% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6853 | 68.53% |
| Micronuclear | - | 0.6152 | 61.52% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | + | 0.7269 | 72.69% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6003 | 60.03% |
| Acute Oral Toxicity (c) | III | 0.7500 | 75.00% |
| Estrogen receptor binding | + | 0.8074 | 80.74% |
| Androgen receptor binding | - | 0.5660 | 56.60% |
| Thyroid receptor binding | + | 0.6061 | 60.61% |
| Glucocorticoid receptor binding | + | 0.5713 | 57.13% |
| Aromatase binding | + | 0.7149 | 71.49% |
| PPAR gamma | + | 0.8582 | 85.82% |
| Honey bee toxicity | - | 0.8757 | 87.57% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9307 | 93.07% |
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 | 95.56% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.06% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.77% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.66% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.93% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.00% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.55% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.62% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.07% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.44% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.41% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139584448 |
| LOTUS | LTS0128487 |
| wikiData | Q77369198 |