Phenoxan
| Internal ID | 26e394dd-d62d-44e7-b909-ebeccd5b5bef |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 5-ethyl-2-methoxy-3-methyl-6-[2-[(E)-3-methyl-4-phenylbut-3-enyl]-1,3-oxazol-4-yl]pyran-4-one |
| SMILES (Canonical) | CCC1=C(OC(=C(C1=O)C)OC)C2=COC(=N2)CCC(=CC3=CC=CC=C3)C |
| SMILES (Isomeric) | CCC1=C(OC(=C(C1=O)C)OC)C2=COC(=N2)CC/C(=C/C3=CC=CC=C3)/C |
| InChI | InChI=1S/C23H25NO4/c1-5-18-21(25)16(3)23(26-4)28-22(18)19-14-27-20(24-19)12-11-15(2)13-17-9-7-6-8-10-17/h6-10,13-14H,5,11-12H2,1-4H3/b15-13+ |
| InChI Key | OFVMLCJEDYAOIB-FYWRMAATSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C23H25NO4 |
| Molecular Weight | 379.40 g/mol |
| Exact Mass | 379.17835828 g/mol |
| Topological Polar Surface Area (TPSA) | 61.60 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.21 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| 134332-63-1 |
| NSC650914 |
| 4H-Pyran-4-one,3-ethyl-6-methoxy-5-methyl-2-[2-[(3E)-3-methyl-4-phenyl-3-buten-1-yl]-4-oxazolyl]- |
| 4H-Pyran-4-one, 3-ethyl-6-methoxy-5-methyl-2-(2-((3E)-3-methyl-4-phenyl-3-butenyl)-4-oxazolyl)- |
| 4H-Pyran-4-one, 3-ethyl-6-methoxy-5-methyl-2-[2-[(3E)-3-methyl-4-phenyl-3-butenyl]-4-oxazolyl]- |
| 5-ethyl-2-methoxy-3-methyl-6-(2-((E)-3-methyl-4-phenyl-but-3-enyl)oxazol-4-yl)pyran-4-one |
| 5-ethyl-2-methoxy-3-methyl-6-[2-[(E)-3-methyl-4-phenyl-but-3-enyl]oxazol-4-yl]pyran-4-one |
| NSC 650914 |
| 3-Ethyl-6-methoxy-5-methyl-2-(2-((3E)-3-methyl-4-phenyl-3-butenyl)-4-oxazolyl)-4H-pyran-4-one |
| 5-ethyl-2-methoxy-3-methyl-6-[2-[(E)-3-methyl-4-phenylbut-3-enyl]-1,3-oxazol-4-yl]pyran-4-one |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.5123 | 51.23% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4791 | 47.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8457 | 84.57% |
| OATP1B3 inhibitior | + | 0.9260 | 92.60% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.9826 | 98.26% |
| P-glycoprotein inhibitior | + | 0.8524 | 85.24% |
| P-glycoprotein substrate | - | 0.6717 | 67.17% |
| CYP3A4 substrate | + | 0.5873 | 58.73% |
| CYP2C9 substrate | - | 0.8125 | 81.25% |
| CYP2D6 substrate | - | 0.8281 | 82.81% |
| CYP3A4 inhibition | + | 0.6940 | 69.40% |
| CYP2C9 inhibition | + | 0.5907 | 59.07% |
| CYP2C19 inhibition | + | 0.6662 | 66.62% |
| CYP2D6 inhibition | - | 0.9081 | 90.81% |
| CYP1A2 inhibition | + | 0.6166 | 61.66% |
| CYP2C8 inhibition | + | 0.8037 | 80.37% |
| CYP inhibitory promiscuity | + | 0.9294 | 92.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5686 | 56.86% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9473 | 94.73% |
| Skin irritation | - | 0.7923 | 79.23% |
| Skin corrosion | - | 0.9355 | 93.55% |
| Ames mutagenesis | + | 0.5792 | 57.92% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8389 | 83.89% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5827 | 58.27% |
| skin sensitisation | - | 0.8216 | 82.16% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7579 | 75.79% |
| Acute Oral Toxicity (c) | III | 0.5559 | 55.59% |
| Estrogen receptor binding | + | 0.8756 | 87.56% |
| Androgen receptor binding | + | 0.8336 | 83.36% |
| Thyroid receptor binding | + | 0.7265 | 72.65% |
| Glucocorticoid receptor binding | + | 0.7866 | 78.66% |
| Aromatase binding | + | 0.7446 | 74.46% |
| PPAR gamma | + | 0.8389 | 83.89% |
| Honey bee toxicity | - | 0.8319 | 83.19% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9275 | 92.75% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.30% | 86.33% |
| CHEMBL240 | Q12809 | HERG | 96.51% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.72% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.79% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.05% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.82% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.66% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.21% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.20% | 94.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.65% | 96.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 85.82% | 92.51% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.30% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.08% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.23% | 92.62% |
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 | 5467345 |
| LOTUS | LTS0233598 |
| wikiData | Q75069456 |