Catechin 7,4'-dimethyl ether
| Internal ID | bc64750c-d6ed-436b-aed7-46fc85d13c38 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins |
| IUPAC Name | (2R,3S)-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromene-3,5-diol |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C2C(CC3=C(C=C(C=C3O2)OC)O)O)O |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)[C@@H]2[C@H](CC3=C(C=C(C=C3O2)OC)O)O)O |
| InChI | InChI=1S/C17H18O6/c1-21-10-6-12(18)11-8-14(20)17(23-16(11)7-10)9-3-4-15(22-2)13(19)5-9/h3-7,14,17-20H,8H2,1-2H3/t14-,17+/m0/s1 |
| InChI Key | MWTVZZZJXLZCEN-WMLDXEAASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H18O6 |
| Molecular Weight | 318.32 g/mol |
| Exact Mass | 318.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 88.40 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| DTXSID101121373 |
| LMPK12020143 |
| 105330-66-3 |
| 2H-1-Benzopyran-3,5-diol, 3,4-dihydro-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-, (2R-trans)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9748 | 97.48% |
| Caco-2 | + | 0.5515 | 55.15% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.6829 | 68.29% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.8661 | 86.61% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8314 | 83.14% |
| P-glycoprotein inhibitior | - | 0.8186 | 81.86% |
| P-glycoprotein substrate | - | 0.8853 | 88.53% |
| CYP3A4 substrate | + | 0.5268 | 52.68% |
| CYP2C9 substrate | - | 0.6107 | 61.07% |
| CYP2D6 substrate | + | 0.6005 | 60.05% |
| CYP3A4 inhibition | - | 0.8534 | 85.34% |
| CYP2C9 inhibition | - | 0.6929 | 69.29% |
| CYP2C19 inhibition | + | 0.6514 | 65.14% |
| CYP2D6 inhibition | - | 0.7507 | 75.07% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.5469 | 54.69% |
| CYP inhibitory promiscuity | - | 0.6023 | 60.23% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5727 | 57.27% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.4935 | 49.35% |
| Skin irritation | - | 0.7387 | 73.87% |
| Skin corrosion | - | 0.9493 | 94.93% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.7859 | 78.59% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9010 | 90.10% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6023 | 60.23% |
| Acute Oral Toxicity (c) | III | 0.5507 | 55.07% |
| Estrogen receptor binding | + | 0.5362 | 53.62% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6870 | 68.70% |
| Glucocorticoid receptor binding | + | 0.6734 | 67.34% |
| Aromatase binding | - | 0.5902 | 59.02% |
| PPAR gamma | + | 0.6035 | 60.35% |
| Honey bee toxicity | - | 0.8810 | 88.10% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5551 | 55.51% |
| Fish aquatic toxicity | + | 0.6758 | 67.58% |
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 | 98.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.44% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.95% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.65% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.15% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.17% | 98.75% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 88.57% | 88.48% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.28% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.72% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.56% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.65% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.70% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.45% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.60% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.27% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.27% | 99.17% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.13% | 95.78% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.94% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.93% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21633047 |
| LOTUS | LTS0008008 |
| wikiData | Q76512035 |