7-Hydroxy-2-(3-hydroxypropyl)-6,8-dimethyl-2,3-dihydrochromen-4-one
| Internal ID | a52070a4-63aa-41b4-92af-10e0fe3c32ff |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 7-hydroxy-2-(3-hydroxypropyl)-6,8-dimethyl-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H18O4/c1-8-6-11-12(16)7-10(4-3-5-15)18-14(11)9(2)13(8)17/h6,10,15,17H,3-5,7H2,1-2H3 |
| InChI Key | PEPCPXXSWRSYKW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H18O4 |
| Molecular Weight | 250.29 g/mol |
| Exact Mass | 250.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | + | 0.6955 | 69.55% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8889 | 88.89% |
| OATP2B1 inhibitior | - | 0.8518 | 85.18% |
| OATP1B1 inhibitior | + | 0.8122 | 81.22% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8292 | 82.92% |
| BSEP inhibitior | - | 0.9261 | 92.61% |
| P-glycoprotein inhibitior | - | 0.9324 | 93.24% |
| P-glycoprotein substrate | - | 0.7422 | 74.22% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7224 | 72.24% |
| CYP3A4 inhibition | + | 0.5496 | 54.96% |
| CYP2C9 inhibition | - | 0.9016 | 90.16% |
| CYP2C19 inhibition | - | 0.6483 | 64.83% |
| CYP2D6 inhibition | - | 0.7469 | 74.69% |
| CYP1A2 inhibition | + | 0.7693 | 76.93% |
| CYP2C8 inhibition | - | 0.6952 | 69.52% |
| CYP inhibitory promiscuity | - | 0.8011 | 80.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7632 | 76.32% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.6441 | 64.41% |
| Skin irritation | - | 0.8215 | 82.15% |
| Skin corrosion | - | 0.9713 | 97.13% |
| Ames mutagenesis | - | 0.6337 | 63.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7790 | 77.90% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5140 | 51.40% |
| skin sensitisation | - | 0.8282 | 82.82% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5741 | 57.41% |
| Acute Oral Toxicity (c) | III | 0.6751 | 67.51% |
| Estrogen receptor binding | + | 0.5444 | 54.44% |
| Androgen receptor binding | + | 0.5385 | 53.85% |
| Thyroid receptor binding | + | 0.5280 | 52.80% |
| Glucocorticoid receptor binding | + | 0.7513 | 75.13% |
| Aromatase binding | - | 0.6714 | 67.14% |
| PPAR gamma | + | 0.7349 | 73.49% |
| Honey bee toxicity | - | 0.9471 | 94.71% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.7607 | 76.07% |
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 | 96.12% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.59% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.00% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.49% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.82% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.91% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.96% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.31% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.68% | 95.89% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.53% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.49% | 94.73% |
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 | 162974140 |
| LOTUS | LTS0085804 |
| wikiData | Q104194518 |