6,8-Dimethoxy-3-(2-oxopropyl)-2H-1-benzopyran-2-one
| Internal ID | b00f3939-91e4-4130-9957-3564b5c21fe9 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 6,8-dimethoxy-3-(2-oxopropyl)chromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H14O5/c1-8(15)4-10-5-9-6-11(17-2)7-12(18-3)13(9)19-14(10)16/h5-7H,4H2,1-3H3 |
| InChI Key | BJPJLXWZMLOJNS-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H14O5 |
| Molecular Weight | 262.26 g/mol |
| Exact Mass | 262.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.94 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 6,8-dimethoxy-3-(2'-oxo-propyl)-coumarin |
| 6,8-Dimethoxy-3-(2-oxopropyl)-2H-1-benzopyran-2-one |
| 6,8-DIMETHOXY-3-(2-OXOPROPYL)CHROMEN-2-ONE |
| DTXSID10580146 |
| CHEBI:218414 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9599 | 95.99% |
| Caco-2 | + | 0.7578 | 75.78% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6020 | 60.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9379 | 93.79% |
| OATP1B3 inhibitior | + | 0.9596 | 95.96% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5748 | 57.48% |
| P-glycoprotein inhibitior | - | 0.7588 | 75.88% |
| P-glycoprotein substrate | - | 0.8924 | 89.24% |
| CYP3A4 substrate | - | 0.5553 | 55.53% |
| CYP2C9 substrate | - | 0.7922 | 79.22% |
| CYP2D6 substrate | - | 0.8181 | 81.81% |
| CYP3A4 inhibition | - | 0.8527 | 85.27% |
| CYP2C9 inhibition | - | 0.9158 | 91.58% |
| CYP2C19 inhibition | - | 0.8153 | 81.53% |
| CYP2D6 inhibition | - | 0.9137 | 91.37% |
| CYP1A2 inhibition | + | 0.8385 | 83.85% |
| CYP2C8 inhibition | - | 0.7650 | 76.50% |
| CYP inhibitory promiscuity | - | 0.6514 | 65.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6107 | 61.07% |
| Eye corrosion | - | 0.9706 | 97.06% |
| Eye irritation | + | 0.5871 | 58.71% |
| Skin irritation | - | 0.8715 | 87.15% |
| Skin corrosion | - | 0.9782 | 97.82% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4243 | 42.43% |
| Micronuclear | + | 0.6359 | 63.59% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.9009 | 90.09% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4898 | 48.98% |
| Acute Oral Toxicity (c) | III | 0.4125 | 41.25% |
| Estrogen receptor binding | + | 0.6915 | 69.15% |
| Androgen receptor binding | + | 0.5555 | 55.55% |
| Thyroid receptor binding | - | 0.5266 | 52.66% |
| Glucocorticoid receptor binding | + | 0.5882 | 58.82% |
| Aromatase binding | + | 0.5845 | 58.45% |
| PPAR gamma | + | 0.5391 | 53.91% |
| Honey bee toxicity | - | 0.9260 | 92.60% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9582 | 95.82% |
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 | 97.97% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.89% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.75% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.23% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.17% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.05% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.84% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.10% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.97% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.92% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.11% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.93% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.12% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.05% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15946443 |
| LOTUS | LTS0193608 |
| wikiData | Q77566463 |