Epicatechin 8-C-beta-D-galactopyranoside
| Internal ID | 3355871f-6177-48d1-8c89-5288b1006f0a |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides |
| IUPAC Name | (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| SMILES (Canonical) | C1C(C(OC2=C1C(=CC(=C2C3C(C(C(C(O3)CO)O)O)O)O)O)C4=CC(=C(C=C4)O)O)O |
| SMILES (Isomeric) | C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)C4=CC(=C(C=C4)O)O)O |
| InChI | InChI=1S/C21H24O11/c22-6-14-16(28)17(29)18(30)21(31-14)15-12(26)5-10(24)8-4-13(27)19(32-20(8)15)7-1-2-9(23)11(25)3-7/h1-3,5,13-14,16-19,21-30H,4,6H2/t13-,14-,16+,17+,18-,19-,21+/m1/s1 |
| InChI Key | XWDHVYPMZCGHNM-FNJMPTQDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O11 |
| Molecular Weight | 452.40 g/mol |
| Exact Mass | 452.13186158 g/mol |
| Topological Polar Surface Area (TPSA) | 201.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -0.94 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6354 | 63.54% |
| Caco-2 | - | 0.9069 | 90.69% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Nucleus | 0.4480 | 44.80% |
| OATP2B1 inhibitior | - | 0.5632 | 56.32% |
| OATP1B1 inhibitior | + | 0.8828 | 88.28% |
| OATP1B3 inhibitior | + | 0.9713 | 97.13% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7163 | 71.63% |
| P-glycoprotein inhibitior | - | 0.7368 | 73.68% |
| P-glycoprotein substrate | - | 0.8414 | 84.14% |
| CYP3A4 substrate | + | 0.5371 | 53.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3508 | 35.08% |
| CYP3A4 inhibition | - | 0.9014 | 90.14% |
| CYP2C9 inhibition | - | 0.9446 | 94.46% |
| CYP2C19 inhibition | - | 0.9185 | 91.85% |
| CYP2D6 inhibition | - | 0.9166 | 91.66% |
| CYP1A2 inhibition | - | 0.9124 | 91.24% |
| CYP2C8 inhibition | - | 0.5825 | 58.25% |
| CYP inhibitory promiscuity | - | 0.8647 | 86.47% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6685 | 66.85% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.8386 | 83.86% |
| Skin irritation | - | 0.7763 | 77.63% |
| Skin corrosion | - | 0.9580 | 95.80% |
| Ames mutagenesis | + | 0.6064 | 60.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7293 | 72.93% |
| Micronuclear | + | 0.6159 | 61.59% |
| Hepatotoxicity | - | 0.8802 | 88.02% |
| skin sensitisation | - | 0.8594 | 85.94% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7604 | 76.04% |
| Acute Oral Toxicity (c) | III | 0.4032 | 40.32% |
| Estrogen receptor binding | - | 0.4783 | 47.83% |
| Androgen receptor binding | + | 0.6438 | 64.38% |
| Thyroid receptor binding | + | 0.6094 | 60.94% |
| Glucocorticoid receptor binding | - | 0.5831 | 58.31% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6512 | 65.12% |
| Honey bee toxicity | - | 0.8221 | 82.21% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.4731 | 47.31% |
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 | 99.65% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.45% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.33% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.70% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.23% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.79% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.34% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.94% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.44% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.52% | 95.93% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.81% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.13% | 95.89% |
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compound!
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