Deoxyfunicone
| Internal ID | b056363a-c59e-4733-b61e-4e28acdc714f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Aryl-phenylketones |
| IUPAC Name | methyl 3,5-dimethoxy-2-[4-oxo-6-[(E)-prop-1-enyl]pyran-3-carbonyl]benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H18O7/c1-5-6-11-8-15(20)14(10-26-11)18(21)17-13(19(22)25-4)7-12(23-2)9-16(17)24-3/h5-10H,1-4H3/b6-5+ |
| InChI Key | TZXWWWSFTQHNBQ-AATRIKPKSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C19H18O7 |
| Molecular Weight | 358.30 g/mol |
| Exact Mass | 358.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.71 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| SCHEMBL902949 |
| methyl 3,5-dimethoxy-2-[4-oxo-6-[(E)-prop-1-enyl]pyran-3-carbonyl]benzoate |
| Benzoic acid, 3,5-dimethoxy-2-[[4-oxo-6-[(1E)-1-propenyl]-4H-pyran-3-yl]carbonyl]-, methyl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9778 | 97.78% |
| Caco-2 | + | 0.8359 | 83.59% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7789 | 77.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8769 | 87.69% |
| OATP1B3 inhibitior | + | 0.9790 | 97.90% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8100 | 81.00% |
| P-glycoprotein inhibitior | + | 0.9156 | 91.56% |
| P-glycoprotein substrate | - | 0.7551 | 75.51% |
| CYP3A4 substrate | + | 0.5360 | 53.60% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8689 | 86.89% |
| CYP3A4 inhibition | - | 0.6563 | 65.63% |
| CYP2C9 inhibition | - | 0.9127 | 91.27% |
| CYP2C19 inhibition | - | 0.6769 | 67.69% |
| CYP2D6 inhibition | - | 0.9434 | 94.34% |
| CYP1A2 inhibition | + | 0.7574 | 75.74% |
| CYP2C8 inhibition | + | 0.5312 | 53.12% |
| CYP inhibitory promiscuity | + | 0.7241 | 72.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8841 | 88.41% |
| Carcinogenicity (trinary) | Non-required | 0.4830 | 48.30% |
| Eye corrosion | - | 0.9678 | 96.78% |
| Eye irritation | - | 0.7230 | 72.30% |
| Skin irritation | - | 0.8331 | 83.31% |
| Skin corrosion | - | 0.9825 | 98.25% |
| Ames mutagenesis | - | 0.6478 | 64.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7009 | 70.09% |
| Micronuclear | + | 0.6859 | 68.59% |
| Hepatotoxicity | + | 0.6617 | 66.17% |
| skin sensitisation | - | 0.9463 | 94.63% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5753 | 57.53% |
| Acute Oral Toxicity (c) | II | 0.5129 | 51.29% |
| Estrogen receptor binding | + | 0.8329 | 83.29% |
| Androgen receptor binding | + | 0.6822 | 68.22% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7602 | 76.02% |
| Aromatase binding | - | 0.6199 | 61.99% |
| PPAR gamma | + | 0.6700 | 67.00% |
| Honey bee toxicity | - | 0.8506 | 85.06% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9866 | 98.66% |
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 | 96.84% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.76% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.41% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.02% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.85% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.66% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.63% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.48% | 98.75% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.57% | 94.42% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.28% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.69% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.52% | 99.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.14% | 87.67% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.94% | 91.07% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.58% | 81.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.29% | 91.19% |
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 | 6918636 |
| LOTUS | LTS0173161 |
| wikiData | Q77492406 |