Corynechromone C
| Internal ID | ef9c8ba2-2828-4459-8ae0-ffd6d79fc07b |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 2-methylpropyl 2-[(2R)-7-hydroxy-2-[(2S)-2-hydroxypropyl]-4-oxo-2,3-dihydrochromen-5-yl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H24O6/c1-10(2)9-23-17(22)6-12-5-13(20)7-16-18(12)15(21)8-14(24-16)4-11(3)19/h5,7,10-11,14,19-20H,4,6,8-9H2,1-3H3/t11-,14+/m0/s1 |
| InChI Key | ZICDDWYXFDANHW-SMDDNHRTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H24O6 |
| Molecular Weight | 336.40 g/mol |
| Exact Mass | 336.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| CHEMBL3426559 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9458 | 94.58% |
| Caco-2 | + | 0.7293 | 72.93% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8499 | 84.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9000 | 90.00% |
| OATP1B3 inhibitior | + | 0.9002 | 90.02% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6573 | 65.73% |
| P-glycoprotein inhibitior | - | 0.7817 | 78.17% |
| P-glycoprotein substrate | - | 0.7171 | 71.71% |
| CYP3A4 substrate | + | 0.5636 | 56.36% |
| CYP2C9 substrate | - | 0.5844 | 58.44% |
| CYP2D6 substrate | - | 0.8214 | 82.14% |
| CYP3A4 inhibition | - | 0.6789 | 67.89% |
| CYP2C9 inhibition | + | 0.5163 | 51.63% |
| CYP2C19 inhibition | + | 0.5381 | 53.81% |
| CYP2D6 inhibition | - | 0.8272 | 82.72% |
| CYP1A2 inhibition | + | 0.7036 | 70.36% |
| CYP2C8 inhibition | - | 0.7430 | 74.30% |
| CYP inhibitory promiscuity | - | 0.8022 | 80.22% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9113 | 91.13% |
| Carcinogenicity (trinary) | Non-required | 0.7033 | 70.33% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.8153 | 81.53% |
| Skin irritation | - | 0.8823 | 88.23% |
| Skin corrosion | - | 0.9729 | 97.29% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6875 | 68.75% |
| Micronuclear | - | 0.6341 | 63.41% |
| Hepatotoxicity | - | 0.5539 | 55.39% |
| skin sensitisation | - | 0.8683 | 86.83% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5843 | 58.43% |
| Acute Oral Toxicity (c) | III | 0.5068 | 50.68% |
| Estrogen receptor binding | + | 0.5916 | 59.16% |
| Androgen receptor binding | + | 0.6394 | 63.94% |
| Thyroid receptor binding | - | 0.5844 | 58.44% |
| Glucocorticoid receptor binding | + | 0.7491 | 74.91% |
| Aromatase binding | + | 0.6684 | 66.84% |
| PPAR gamma | + | 0.5422 | 54.22% |
| Honey bee toxicity | - | 0.8604 | 86.04% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9824 | 98.24% |
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 | 98.27% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.94% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.65% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.29% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.01% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.37% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.84% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.76% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.43% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.56% | 99.15% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.38% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.57% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.58% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.39% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.88% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.46% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.36% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.66% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101911795 |
| LOTUS | LTS0004315 |
| wikiData | Q77483601 |