2,7-Dihydroxy-5-methyl-2-(2-oxobutyl)chroman-4-one
| Internal ID | b2e9b4fe-eeeb-482c-9ee8-185c4000a593 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 2,7-dihydroxy-5-methyl-2-(2-oxobutyl)-3H-chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H16O5/c1-3-9(15)6-14(18)7-11(17)13-8(2)4-10(16)5-12(13)19-14/h4-5,16,18H,3,6-7H2,1-2H3 |
| InChI Key | FUKVLIGCGADDLE-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C14H16O5 |
| Molecular Weight | 264.27 g/mol |
| Exact Mass | 264.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.72 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 2,7-dihydroxy-5-methyl-2-(2-oxobutyl)chroman-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9500 | 95.00% |
| Caco-2 | + | 0.8285 | 82.85% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6864 | 68.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9123 | 91.23% |
| OATP1B3 inhibitior | + | 0.9553 | 95.53% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9019 | 90.19% |
| P-glycoprotein inhibitior | - | 0.9675 | 96.75% |
| P-glycoprotein substrate | - | 0.8286 | 82.86% |
| CYP3A4 substrate | + | 0.5087 | 50.87% |
| CYP2C9 substrate | + | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.8168 | 81.68% |
| CYP3A4 inhibition | - | 0.7289 | 72.89% |
| CYP2C9 inhibition | - | 0.7838 | 78.38% |
| CYP2C19 inhibition | - | 0.8640 | 86.40% |
| CYP2D6 inhibition | - | 0.9236 | 92.36% |
| CYP1A2 inhibition | - | 0.7854 | 78.54% |
| CYP2C8 inhibition | - | 0.5950 | 59.50% |
| CYP inhibitory promiscuity | - | 0.9058 | 90.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9013 | 90.13% |
| Carcinogenicity (trinary) | Non-required | 0.6986 | 69.86% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | + | 0.5360 | 53.60% |
| Skin irritation | - | 0.7026 | 70.26% |
| Skin corrosion | - | 0.9079 | 90.79% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7019 | 70.19% |
| Micronuclear | - | 0.6241 | 62.41% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8635 | 86.35% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6764 | 67.64% |
| Acute Oral Toxicity (c) | III | 0.3601 | 36.01% |
| Estrogen receptor binding | + | 0.5795 | 57.95% |
| Androgen receptor binding | - | 0.5255 | 52.55% |
| Thyroid receptor binding | - | 0.5052 | 50.52% |
| Glucocorticoid receptor binding | + | 0.5710 | 57.10% |
| Aromatase binding | + | 0.6673 | 66.73% |
| PPAR gamma | + | 0.6369 | 63.69% |
| Honey bee toxicity | - | 0.9169 | 91.69% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9576 | 95.76% |
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 | 98.28% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.60% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.52% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.60% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.53% | 95.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.15% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.87% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.04% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.75% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.83% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.81% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.96% | 96.95% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.12% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122190349 |
| LOTUS | LTS0241252 |
| wikiData | Q104166788 |