2,3-Dihydro-5,6-dihydroxy-2-methyl-4h-1-benzopyran-4-one
| Internal ID | 7660aa0c-2e02-4ab6-bdcc-31c6d0b2598b |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 5,6-dihydroxy-2-methyl-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10O4/c1-5-4-7(12)9-8(14-5)3-2-6(11)10(9)13/h2-3,5,11,13H,4H2,1H3 |
| InChI Key | NCDYNSPDUPPSRB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H10O4 |
| Molecular Weight | 194.18 g/mol |
| Exact Mass | 194.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.45 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9179 | 91.79% |
| Caco-2 | + | 0.5170 | 51.70% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6996 | 69.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9331 | 93.31% |
| OATP1B3 inhibitior | + | 0.9956 | 99.56% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9458 | 94.58% |
| P-glycoprotein inhibitior | - | 0.9743 | 97.43% |
| P-glycoprotein substrate | - | 0.9521 | 95.21% |
| CYP3A4 substrate | - | 0.6152 | 61.52% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.7954 | 79.54% |
| CYP3A4 inhibition | - | 0.8100 | 81.00% |
| CYP2C9 inhibition | - | 0.6239 | 62.39% |
| CYP2C19 inhibition | - | 0.7501 | 75.01% |
| CYP2D6 inhibition | - | 0.7517 | 75.17% |
| CYP1A2 inhibition | + | 0.9630 | 96.30% |
| CYP2C8 inhibition | - | 0.9599 | 95.99% |
| CYP inhibitory promiscuity | - | 0.7887 | 78.87% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5372 | 53.72% |
| Eye corrosion | - | 0.9779 | 97.79% |
| Eye irritation | + | 0.8560 | 85.60% |
| Skin irritation | + | 0.4932 | 49.32% |
| Skin corrosion | - | 0.8794 | 87.94% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8138 | 81.38% |
| Micronuclear | + | 0.7059 | 70.59% |
| Hepatotoxicity | + | 0.6158 | 61.58% |
| skin sensitisation | - | 0.7143 | 71.43% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6269 | 62.69% |
| Acute Oral Toxicity (c) | III | 0.3882 | 38.82% |
| Estrogen receptor binding | - | 0.6681 | 66.81% |
| Androgen receptor binding | + | 0.7283 | 72.83% |
| Thyroid receptor binding | - | 0.6584 | 65.84% |
| Glucocorticoid receptor binding | - | 0.6270 | 62.70% |
| Aromatase binding | - | 0.8231 | 82.31% |
| PPAR gamma | - | 0.5706 | 57.06% |
| Honey bee toxicity | - | 0.9421 | 94.21% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8355 | 83.55% |
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 | 98.03% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.31% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.75% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.62% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.95% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.47% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.26% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.45% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.14% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.18% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.58% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.22% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 137554746 |
| LOTUS | LTS0041640 |
| wikiData | Q104172289 |