(2R,3R)-2-Phenyl-3-(isobutyryloxy)-5,7-dihydroxy-2,3-dihydro-4H-1-benzopyran-4-one
| Internal ID | 597de035-3618-4fa4-99f3-e7f8b96463f3 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavanones > Flavanonols |
| IUPAC Name | [(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OC1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 |
| SMILES (Isomeric) | CC(C)C(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 |
| InChI | InChI=1S/C19H18O6/c1-10(2)19(23)25-18-16(22)15-13(21)8-12(20)9-14(15)24-17(18)11-6-4-3-5-7-11/h3-10,17-18,20-21H,1-2H3/t17-,18+/m1/s1 |
| InChI Key | JNCYKKGPRMPXLQ-MSOLQXFVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H18O6 |
| Molecular Weight | 342.30 g/mol |
| Exact Mass | 342.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| (2R,3R)-pinobanksin 3-isobutyrate |
| (2R,3R)-2-Phenyl-3-(isobutyryloxy)-5,7-dihydroxy-2,3-dihydro-4H-1-benzopyran-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8962 | 89.62% |
| Caco-2 | + | 0.7154 | 71.54% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7539 | 75.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8981 | 89.81% |
| OATP1B3 inhibitior | - | 0.2404 | 24.04% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6809 | 68.09% |
| P-glycoprotein inhibitior | - | 0.4922 | 49.22% |
| P-glycoprotein substrate | - | 0.9337 | 93.37% |
| CYP3A4 substrate | + | 0.5219 | 52.19% |
| CYP2C9 substrate | + | 0.6150 | 61.50% |
| CYP2D6 substrate | - | 0.8624 | 86.24% |
| CYP3A4 inhibition | - | 0.7977 | 79.77% |
| CYP2C9 inhibition | + | 0.8231 | 82.31% |
| CYP2C19 inhibition | - | 0.7345 | 73.45% |
| CYP2D6 inhibition | - | 0.8930 | 89.30% |
| CYP1A2 inhibition | - | 0.6670 | 66.70% |
| CYP2C8 inhibition | - | 0.5713 | 57.13% |
| CYP inhibitory promiscuity | - | 0.5402 | 54.02% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6638 | 66.38% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.5473 | 54.73% |
| Skin irritation | - | 0.7512 | 75.12% |
| Skin corrosion | - | 0.9422 | 94.22% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6559 | 65.59% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5784 | 57.84% |
| skin sensitisation | - | 0.9245 | 92.45% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5528 | 55.28% |
| Acute Oral Toxicity (c) | III | 0.6808 | 68.08% |
| Estrogen receptor binding | + | 0.6391 | 63.91% |
| Androgen receptor binding | + | 0.7304 | 73.04% |
| Thyroid receptor binding | - | 0.5537 | 55.37% |
| Glucocorticoid receptor binding | + | 0.6647 | 66.47% |
| Aromatase binding | - | 0.5700 | 57.00% |
| PPAR gamma | + | 0.5380 | 53.80% |
| Honey bee toxicity | - | 0.8464 | 84.64% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9805 | 98.05% |
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 | 98.89% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.47% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.23% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.76% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.62% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.21% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.00% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.97% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.96% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.90% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.30% | 98.75% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.30% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.11% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.69% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.35% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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