6-(2-Hydroxy-3-oxobutyl)-7-methoxychromen-2-one
| Internal ID | 79c7f9cb-26ac-4dfa-9762-3a448cb3c53a |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 6-(2-hydroxy-3-oxobutyl)-7-methoxychromen-2-one |
| SMILES (Canonical) | CC(=O)C(CC1=C(C=C2C(=C1)C=CC(=O)O2)OC)O |
| SMILES (Isomeric) | CC(=O)C(CC1=C(C=C2C(=C1)C=CC(=O)O2)OC)O |
| InChI | InChI=1S/C14H14O5/c1-8(15)11(16)6-10-5-9-3-4-14(17)19-13(9)7-12(10)18-2/h3-5,7,11,16H,6H2,1-2H3 |
| InChI Key | JHZAHUQYODKBAU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H14O5 |
| Molecular Weight | 262.26 g/mol |
| Exact Mass | 262.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.29 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9627 | 96.27% |
| Caco-2 | + | 0.6557 | 65.57% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5834 | 58.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9057 | 90.57% |
| OATP1B3 inhibitior | + | 0.9142 | 91.42% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5730 | 57.30% |
| P-glycoprotein inhibitior | - | 0.9163 | 91.63% |
| P-glycoprotein substrate | - | 0.7423 | 74.23% |
| CYP3A4 substrate | - | 0.5455 | 54.55% |
| CYP2C9 substrate | - | 0.7938 | 79.38% |
| CYP2D6 substrate | - | 0.8002 | 80.02% |
| CYP3A4 inhibition | - | 0.9081 | 90.81% |
| CYP2C9 inhibition | - | 0.9222 | 92.22% |
| CYP2C19 inhibition | - | 0.9253 | 92.53% |
| CYP2D6 inhibition | - | 0.8942 | 89.42% |
| CYP1A2 inhibition | - | 0.5824 | 58.24% |
| CYP2C8 inhibition | - | 0.8045 | 80.45% |
| CYP inhibitory promiscuity | - | 0.8915 | 89.15% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6983 | 69.83% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.7930 | 79.30% |
| Skin irritation | - | 0.7457 | 74.57% |
| Skin corrosion | - | 0.9623 | 96.23% |
| Ames mutagenesis | - | 0.7070 | 70.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7041 | 70.41% |
| Micronuclear | + | 0.5118 | 51.18% |
| Hepatotoxicity | - | 0.6694 | 66.94% |
| skin sensitisation | - | 0.9105 | 91.05% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5926 | 59.26% |
| Acute Oral Toxicity (c) | III | 0.5379 | 53.79% |
| Estrogen receptor binding | + | 0.6442 | 64.42% |
| Androgen receptor binding | - | 0.5674 | 56.74% |
| Thyroid receptor binding | - | 0.7729 | 77.29% |
| Glucocorticoid receptor binding | + | 0.6576 | 65.76% |
| Aromatase binding | - | 0.5317 | 53.17% |
| PPAR gamma | + | 0.5560 | 55.60% |
| Honey bee toxicity | - | 0.8938 | 89.38% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9146 | 91.46% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.09% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.61% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.99% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.66% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.41% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.42% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.25% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.75% | 94.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.66% | 90.20% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.50% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.61% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.24% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.32% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.76% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.95% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.88% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.63% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14212555 |
| LOTUS | LTS0118347 |
| wikiData | Q104991550 |