1-(7-Methoxy-2-oxochromen-8-yl)-3-methylbutane-1,2-dione
| Internal ID | 531940a9-cf47-47ad-839c-2848e4094785 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 1-(7-methoxy-2-oxochromen-8-yl)-3-methylbutane-1,2-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H14O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-8H,1-3H3 |
| InChI Key | DLRWWSBVTODTKM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H14O5 |
| Molecular Weight | 274.27 g/mol |
| Exact Mass | 274.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.21 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9727 | 97.27% |
| Caco-2 | + | 0.7417 | 74.17% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6120 | 61.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9250 | 92.50% |
| OATP1B3 inhibitior | + | 0.9843 | 98.43% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5805 | 58.05% |
| P-glycoprotein inhibitior | - | 0.5782 | 57.82% |
| P-glycoprotein substrate | - | 0.8702 | 87.02% |
| CYP3A4 substrate | - | 0.6125 | 61.25% |
| CYP2C9 substrate | - | 0.5937 | 59.37% |
| CYP2D6 substrate | - | 0.8527 | 85.27% |
| CYP3A4 inhibition | - | 0.8496 | 84.96% |
| CYP2C9 inhibition | - | 0.8298 | 82.98% |
| CYP2C19 inhibition | - | 0.8126 | 81.26% |
| CYP2D6 inhibition | - | 0.9439 | 94.39% |
| CYP1A2 inhibition | + | 0.9626 | 96.26% |
| CYP2C8 inhibition | - | 0.8347 | 83.47% |
| CYP inhibitory promiscuity | - | 0.6375 | 63.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5923 | 59.23% |
| Eye corrosion | - | 0.9669 | 96.69% |
| Eye irritation | - | 0.6825 | 68.25% |
| Skin irritation | - | 0.8303 | 83.03% |
| Skin corrosion | - | 0.9801 | 98.01% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5355 | 53.55% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.9277 | 92.77% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | II | 0.5011 | 50.11% |
| Estrogen receptor binding | + | 0.7594 | 75.94% |
| Androgen receptor binding | + | 0.7127 | 71.27% |
| Thyroid receptor binding | - | 0.6641 | 66.41% |
| Glucocorticoid receptor binding | + | 0.5864 | 58.64% |
| Aromatase binding | + | 0.7411 | 74.11% |
| PPAR gamma | - | 0.5734 | 57.34% |
| Honey bee toxicity | - | 0.9412 | 94.12% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6749 | 67.49% |
| Fish aquatic toxicity | + | 0.9722 | 97.22% |
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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.25% | 94.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.57% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.61% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.74% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.24% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.03% | 98.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.01% | 85.30% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.79% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.09% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.93% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.91% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.74% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.59% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101914295 |
| LOTUS | LTS0027055 |
| wikiData | Q104984629 |