3-Hydroxy-7-(4-hydroxy-3-methylbutoxy)chromen-2-one
| Internal ID | cbd0bf82-c096-4a2a-a894-d13ad8303bcf |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins |
| IUPAC Name | 3-hydroxy-7-(4-hydroxy-3-methylbutoxy)chromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H16O5/c1-9(8-15)4-5-18-11-3-2-10-6-12(16)14(17)19-13(10)7-11/h2-3,6-7,9,15-16H,4-5,8H2,1H3 |
| InChI Key | XHHUXEDXFLQJSB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H16O5 |
| Molecular Weight | 264.27 g/mol |
| Exact Mass | 264.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8847 | 88.47% |
| Caco-2 | - | 0.5357 | 53.57% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7827 | 78.27% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.9357 | 93.57% |
| OATP1B3 inhibitior | + | 0.9117 | 91.17% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6476 | 64.76% |
| P-glycoprotein inhibitior | - | 0.9553 | 95.53% |
| P-glycoprotein substrate | - | 0.8117 | 81.17% |
| CYP3A4 substrate | + | 0.5155 | 51.55% |
| CYP2C9 substrate | - | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8014 | 80.14% |
| CYP3A4 inhibition | - | 0.8881 | 88.81% |
| CYP2C9 inhibition | - | 0.7061 | 70.61% |
| CYP2C19 inhibition | + | 0.5162 | 51.62% |
| CYP2D6 inhibition | - | 0.8734 | 87.34% |
| CYP1A2 inhibition | + | 0.6933 | 69.33% |
| CYP2C8 inhibition | - | 0.9042 | 90.42% |
| CYP inhibitory promiscuity | - | 0.6612 | 66.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6379 | 63.79% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.5613 | 56.13% |
| Skin irritation | - | 0.7907 | 79.07% |
| Skin corrosion | - | 0.9637 | 96.37% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4856 | 48.56% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6779 | 67.79% |
| skin sensitisation | - | 0.9202 | 92.02% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6496 | 64.96% |
| Acute Oral Toxicity (c) | III | 0.6654 | 66.54% |
| Estrogen receptor binding | + | 0.8718 | 87.18% |
| Androgen receptor binding | + | 0.7017 | 70.17% |
| Thyroid receptor binding | - | 0.5270 | 52.70% |
| Glucocorticoid receptor binding | + | 0.6388 | 63.88% |
| Aromatase binding | + | 0.7669 | 76.69% |
| PPAR gamma | + | 0.8852 | 88.52% |
| Honey bee toxicity | - | 0.9551 | 95.51% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7150 | 71.50% |
| Fish aquatic toxicity | + | 0.9624 | 96.24% |
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 | 97.80% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.79% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.87% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.66% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.92% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.64% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.49% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.76% | 90.71% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 90.33% | 92.51% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.78% | 90.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.91% | 83.57% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.77% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.68% | 93.65% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.55% | 89.67% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.51% | 93.18% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.26% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.98% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.95% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.74% | 95.56% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.56% | 96.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14466226 |
| LOTUS | LTS0105854 |
| wikiData | Q105328109 |