2,3-Dihydro-7-hydroxy-2-methyl-4-oxobenzopyran
| Internal ID | 4ab7f547-20cd-4d28-8e1b-6e2bf31c9dc1 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 7-hydroxy-2-methyl-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | CC1CC(=O)C2=C(O1)C=C(C=C2)O |
| SMILES (Isomeric) | CC1CC(=O)C2=C(O1)C=C(C=C2)O |
| InChI | InChI=1S/C10H10O3/c1-6-4-9(12)8-3-2-7(11)5-10(8)13-6/h2-3,5-6,11H,4H2,1H3 |
| InChI Key | CNOJMNDAJUZLGJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H10O3 |
| Molecular Weight | 178.18 g/mol |
| Exact Mass | 178.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.75 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| CNOJMNDAJUZLGJ-UHFFFAOYSA-N |
| 2,3-dihydro-7-hydroxy-2-methyl-4-oxobenzopyran |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.7298 | 72.98% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6607 | 66.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8639 | 86.39% |
| OATP1B3 inhibitior | + | 0.9945 | 99.45% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9573 | 95.73% |
| P-glycoprotein inhibitior | - | 0.9773 | 97.73% |
| P-glycoprotein substrate | - | 0.8161 | 81.61% |
| CYP3A4 substrate | - | 0.5722 | 57.22% |
| CYP2C9 substrate | - | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.7155 | 71.55% |
| CYP3A4 inhibition | - | 0.8574 | 85.74% |
| CYP2C9 inhibition | - | 0.7120 | 71.20% |
| CYP2C19 inhibition | + | 0.6537 | 65.37% |
| CYP2D6 inhibition | - | 0.9031 | 90.31% |
| CYP1A2 inhibition | + | 0.9785 | 97.85% |
| CYP2C8 inhibition | - | 0.9137 | 91.37% |
| CYP inhibitory promiscuity | - | 0.8051 | 80.51% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9213 | 92.13% |
| Carcinogenicity (trinary) | Non-required | 0.4973 | 49.73% |
| Eye corrosion | - | 0.9026 | 90.26% |
| Eye irritation | + | 0.9761 | 97.61% |
| Skin irritation | + | 0.6136 | 61.36% |
| Skin corrosion | - | 0.9527 | 95.27% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8527 | 85.27% |
| Micronuclear | + | 0.6399 | 63.99% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.6138 | 61.38% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5744 | 57.44% |
| Acute Oral Toxicity (c) | III | 0.6339 | 63.39% |
| Estrogen receptor binding | - | 0.7701 | 77.01% |
| Androgen receptor binding | - | 0.5448 | 54.48% |
| Thyroid receptor binding | - | 0.7186 | 71.86% |
| Glucocorticoid receptor binding | - | 0.6777 | 67.77% |
| Aromatase binding | - | 0.8184 | 81.84% |
| PPAR gamma | - | 0.7506 | 75.06% |
| Honey bee toxicity | - | 0.9276 | 92.76% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.6740 | 67.40% |
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 | 96.24% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.04% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.10% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.24% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.67% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.12% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.78% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.24% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.08% | 94.80% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.98% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.75% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10877698 |
| LOTUS | LTS0065664 |
| wikiData | Q104966160 |