Corynechromone B
| Internal ID | 2e0362c8-5382-4085-8f9c-9343a00b946b |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | ethyl 2-[(2S)-7-hydroxy-2-[(2S)-2-hydroxypropyl]-4-oxo-2,3-dihydrochromen-5-yl]acetate |
| SMILES (Canonical) | CCOC(=O)CC1=C2C(=O)CC(OC2=CC(=C1)O)CC(C)O |
| SMILES (Isomeric) | CCOC(=O)CC1=C2C(=O)C[C@@H](OC2=CC(=C1)O)C[C@H](C)O |
| InChI | InChI=1S/C16H20O6/c1-3-21-15(20)6-10-5-11(18)7-14-16(10)13(19)8-12(22-14)4-9(2)17/h5,7,9,12,17-18H,3-4,6,8H2,1-2H3/t9-,12-/m0/s1 |
| InChI Key | JQJYOBPTCQJBLG-CABZTGNLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H20O6 |
| Molecular Weight | 308.33 g/mol |
| Exact Mass | 308.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.60 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| CHEMBL3426558 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9586 | 95.86% |
| Caco-2 | + | 0.6011 | 60.11% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7973 | 79.73% |
| OATP2B1 inhibitior | - | 0.7184 | 71.84% |
| OATP1B1 inhibitior | + | 0.9080 | 90.80% |
| OATP1B3 inhibitior | + | 0.9302 | 93.02% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6128 | 61.28% |
| P-glycoprotein inhibitior | - | 0.9287 | 92.87% |
| P-glycoprotein substrate | - | 0.8269 | 82.69% |
| CYP3A4 substrate | + | 0.5517 | 55.17% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8130 | 81.30% |
| CYP3A4 inhibition | + | 0.5187 | 51.87% |
| CYP2C9 inhibition | - | 0.5542 | 55.42% |
| CYP2C19 inhibition | + | 0.5910 | 59.10% |
| CYP2D6 inhibition | - | 0.8624 | 86.24% |
| CYP1A2 inhibition | + | 0.5779 | 57.79% |
| CYP2C8 inhibition | - | 0.6922 | 69.22% |
| CYP inhibitory promiscuity | - | 0.6975 | 69.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8813 | 88.13% |
| Carcinogenicity (trinary) | Non-required | 0.6919 | 69.19% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.6113 | 61.13% |
| Skin irritation | - | 0.8560 | 85.60% |
| Skin corrosion | - | 0.9667 | 96.67% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6853 | 68.53% |
| Micronuclear | - | 0.5641 | 56.41% |
| Hepatotoxicity | + | 0.5057 | 50.57% |
| skin sensitisation | - | 0.8782 | 87.82% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.4842 | 48.42% |
| Acute Oral Toxicity (c) | III | 0.5260 | 52.60% |
| Estrogen receptor binding | + | 0.6235 | 62.35% |
| Androgen receptor binding | + | 0.5809 | 58.09% |
| Thyroid receptor binding | - | 0.5720 | 57.20% |
| Glucocorticoid receptor binding | + | 0.8164 | 81.64% |
| Aromatase binding | - | 0.4947 | 49.47% |
| PPAR gamma | + | 0.6109 | 61.09% |
| Honey bee toxicity | - | 0.8661 | 86.61% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9833 | 98.33% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.81% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.28% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.08% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.73% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.45% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.41% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.53% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.35% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.13% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.83% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.52% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.96% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.63% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.11% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.73% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.67% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.74% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.81% | 97.21% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.04% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101911794 |
| LOTUS | LTS0180321 |
| wikiData | Q77379804 |