4'-O-Methylcatechin
| Internal ID | 71ab1692-6163-469e-903f-957f4f4fce52 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins |
| IUPAC Name | (2R,3S)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C2C(CC3=C(C=C(C=C3O2)O)O)O)O |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)[C@@H]2[C@H](CC3=C(C=C(C=C3O2)O)O)O)O |
| InChI | InChI=1S/C16H16O6/c1-21-14-3-2-8(4-12(14)19)16-13(20)7-10-11(18)5-9(17)6-15(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16+/m0/s1 |
| InChI Key | ZHDMPVIDHWJGTN-XJKSGUPXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H16O6 |
| Molecular Weight | 304.29 g/mol |
| Exact Mass | 304.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.85 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| 69912-75-0 |
| Catechin 4'-methyl ether |
| (2R,3S)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| SCHEMBL349872 |
| DTXSID80433913 |
| CHEBI:174914 |
| LMPK12020113 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9467 | 94.67% |
| Caco-2 | - | 0.6804 | 68.04% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.4849 | 48.49% |
| OATP2B1 inhibitior | - | 0.5831 | 58.31% |
| OATP1B1 inhibitior | + | 0.8291 | 82.91% |
| OATP1B3 inhibitior | + | 0.8668 | 86.68% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8986 | 89.86% |
| P-glycoprotein inhibitior | - | 0.9359 | 93.59% |
| P-glycoprotein substrate | - | 0.8845 | 88.45% |
| CYP3A4 substrate | + | 0.5311 | 53.11% |
| CYP2C9 substrate | - | 0.6107 | 61.07% |
| CYP2D6 substrate | + | 0.6005 | 60.05% |
| CYP3A4 inhibition | - | 0.7213 | 72.13% |
| CYP2C9 inhibition | - | 0.6813 | 68.13% |
| CYP2C19 inhibition | + | 0.6338 | 63.38% |
| CYP2D6 inhibition | - | 0.7274 | 72.74% |
| CYP1A2 inhibition | - | 0.5814 | 58.14% |
| CYP2C8 inhibition | + | 0.6004 | 60.04% |
| CYP inhibitory promiscuity | - | 0.5079 | 50.79% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5544 | 55.44% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | + | 0.7744 | 77.44% |
| Skin irritation | - | 0.6870 | 68.70% |
| Skin corrosion | - | 0.9130 | 91.30% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4840 | 48.40% |
| Micronuclear | + | 0.7759 | 77.59% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8863 | 88.63% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5753 | 57.53% |
| Acute Oral Toxicity (c) | III | 0.5758 | 57.58% |
| Estrogen receptor binding | - | 0.5535 | 55.35% |
| Androgen receptor binding | - | 0.5199 | 51.99% |
| Thyroid receptor binding | + | 0.7091 | 70.91% |
| Glucocorticoid receptor binding | + | 0.6156 | 61.56% |
| Aromatase binding | - | 0.5200 | 52.00% |
| PPAR gamma | + | 0.6771 | 67.71% |
| Honey bee toxicity | - | 0.8621 | 86.21% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5151 | 51.51% |
| Fish aquatic toxicity | - | 0.4330 | 43.30% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.61% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.54% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.21% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.07% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.74% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.55% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.38% | 98.75% |
| CHEMBL3194 | P02766 | Transthyretin | 85.76% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.00% | 94.00% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 85.00% | 88.48% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.81% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.64% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.83% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.62% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.97% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.67% | 97.14% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.58% | 95.78% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.27% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 9995184 |
| LOTUS | LTS0018707 |
| wikiData | Q76414934 |