Conexipyrone B
| Internal ID | 15ba7698-2716-46af-8fa6-c0a50323981a |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4-hydroxy-3,5-dimethyl-6-(3-methylbutyl)pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H18O3/c1-7(2)5-6-10-8(3)11(13)9(4)12(14)15-10/h7,13H,5-6H2,1-4H3 |
| InChI Key | PKMIDZHKFKLNCV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H18O3 |
| Molecular Weight | 210.27 g/mol |
| Exact Mass | 210.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.55 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9677 | 96.77% |
| Caco-2 | + | 0.8772 | 87.72% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8591 | 85.91% |
| OATP2B1 inhibitior | - | 0.8503 | 85.03% |
| OATP1B1 inhibitior | + | 0.8495 | 84.95% |
| OATP1B3 inhibitior | + | 0.9607 | 96.07% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8062 | 80.62% |
| P-glycoprotein inhibitior | - | 0.8860 | 88.60% |
| P-glycoprotein substrate | - | 0.8589 | 85.89% |
| CYP3A4 substrate | - | 0.5598 | 55.98% |
| CYP2C9 substrate | + | 0.7396 | 73.96% |
| CYP2D6 substrate | - | 0.8707 | 87.07% |
| CYP3A4 inhibition | - | 0.8846 | 88.46% |
| CYP2C9 inhibition | - | 0.5980 | 59.80% |
| CYP2C19 inhibition | - | 0.7495 | 74.95% |
| CYP2D6 inhibition | - | 0.8908 | 89.08% |
| CYP1A2 inhibition | - | 0.5584 | 55.84% |
| CYP2C8 inhibition | - | 0.9730 | 97.30% |
| CYP inhibitory promiscuity | - | 0.9021 | 90.21% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8626 | 86.26% |
| Carcinogenicity (trinary) | Non-required | 0.6976 | 69.76% |
| Eye corrosion | - | 0.9571 | 95.71% |
| Eye irritation | + | 0.6396 | 63.96% |
| Skin irritation | - | 0.5627 | 56.27% |
| Skin corrosion | - | 0.8077 | 80.77% |
| Ames mutagenesis | - | 0.7354 | 73.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6096 | 60.96% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5460 | 54.60% |
| skin sensitisation | - | 0.6090 | 60.90% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.8040 | 80.40% |
| Acute Oral Toxicity (c) | III | 0.6474 | 64.74% |
| Estrogen receptor binding | - | 0.8140 | 81.40% |
| Androgen receptor binding | - | 0.5880 | 58.80% |
| Thyroid receptor binding | + | 0.5149 | 51.49% |
| Glucocorticoid receptor binding | - | 0.6114 | 61.14% |
| Aromatase binding | - | 0.5958 | 59.58% |
| PPAR gamma | + | 0.6844 | 68.44% |
| Honey bee toxicity | - | 0.9594 | 95.94% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.8946 | 89.46% |
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 | 95.16% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.39% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.66% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.14% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.83% | 89.34% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.05% | 83.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.75% | 95.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.33% | 93.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.67% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.13% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.11% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 146682345 |
| LOTUS | LTS0144487 |
| wikiData | Q105210493 |