(+)-Catechin 5-O-beta-D-glucopyranoside
| Internal ID | 43f0b85b-cbda-4480-8ff7-c03acfc141bb |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | C1C(C(OC2=C1C(=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O |
| SMILES (Isomeric) | C1[C@@H]([C@H](OC2=C1C(=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O |
| InChI | InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-5-9(23)4-14-10(15)6-13(26)20(30-14)8-1-2-11(24)12(25)3-8/h1-5,13,16-29H,6-7H2/t13-,16+,17+,18-,19+,20+,21+/m0/s1 |
| InChI Key | ZESJTWVSXGZYTD-FBEISHDNSA-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) | 190.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -0.98 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 4 |
| SCHEMBL3507881 |
| DTXSID401290749 |
| (+)-Catechin 5-O-beta-D-glucopyranoside |
| 88126-53-8 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5547 | 55.47% |
| Caco-2 | - | 0.9293 | 92.93% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.4774 | 47.74% |
| OATP2B1 inhibitior | - | 0.5731 | 57.31% |
| OATP1B1 inhibitior | + | 0.9256 | 92.56% |
| OATP1B3 inhibitior | + | 0.9229 | 92.29% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6842 | 68.42% |
| P-glycoprotein inhibitior | - | 0.7550 | 75.50% |
| P-glycoprotein substrate | - | 0.8756 | 87.56% |
| CYP3A4 substrate | + | 0.5681 | 56.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7608 | 76.08% |
| CYP3A4 inhibition | - | 0.9445 | 94.45% |
| CYP2C9 inhibition | - | 0.9517 | 95.17% |
| CYP2C19 inhibition | - | 0.9182 | 91.82% |
| CYP2D6 inhibition | - | 0.9153 | 91.53% |
| CYP1A2 inhibition | - | 0.9314 | 93.14% |
| CYP2C8 inhibition | + | 0.5654 | 56.54% |
| CYP inhibitory promiscuity | - | 0.8598 | 85.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6637 | 66.37% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.8904 | 89.04% |
| Skin irritation | - | 0.8035 | 80.35% |
| Skin corrosion | - | 0.9654 | 96.54% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6977 | 69.77% |
| Micronuclear | + | 0.6259 | 62.59% |
| Hepatotoxicity | - | 0.8927 | 89.27% |
| skin sensitisation | - | 0.9033 | 90.33% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6478 | 64.78% |
| Acute Oral Toxicity (c) | III | 0.4873 | 48.73% |
| Estrogen receptor binding | + | 0.6772 | 67.72% |
| Androgen receptor binding | + | 0.5576 | 55.76% |
| Thyroid receptor binding | + | 0.6767 | 67.67% |
| Glucocorticoid receptor binding | - | 0.5565 | 55.65% |
| Aromatase binding | + | 0.5915 | 59.15% |
| PPAR gamma | + | 0.7785 | 77.85% |
| Honey bee toxicity | - | 0.7765 | 77.65% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5799 | 57.99% |
| Fish aquatic toxicity | + | 0.6895 | 68.95% |
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 | 99.68% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.91% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.38% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.38% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.63% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.90% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.87% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.82% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.30% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.59% | 99.17% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.57% | 96.37% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.54% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.39% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.31% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 82.37% | 90.71% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.99% | 95.83% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.95% | 95.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.23% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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