7-(beta-D-Galactopyranosyloxy)-5-hydroxy-2-(4-Methoxyphenyl)-
| Internal ID | dab7640c-d365-4979-8f70-1d1076e8e36a |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | 5-hydroxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O |
| SMILES (Isomeric) | COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O |
| InChI | InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3 |
| InChI Key | NLZCOTZRUWYPTP-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H22O10 |
| Molecular Weight | 446.40 g/mol |
| Exact Mass | 446.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.35 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| Oprea1_598778 |
| SCHEMBL12939580 |
| FT-0660952 |
| FT-0777418 |
| SR-01000530490 |
| SR-01000530490-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5260 | 52.60% |
| Caco-2 | - | 0.8271 | 82.71% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6557 | 65.57% |
| OATP2B1 inhibitior | - | 0.5416 | 54.16% |
| OATP1B1 inhibitior | + | 0.9305 | 93.05% |
| OATP1B3 inhibitior | + | 0.9769 | 97.69% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6350 | 63.50% |
| P-glycoprotein inhibitior | - | 0.7551 | 75.51% |
| P-glycoprotein substrate | - | 0.7696 | 76.96% |
| CYP3A4 substrate | + | 0.5782 | 57.82% |
| CYP2C9 substrate | - | 0.8485 | 84.85% |
| CYP2D6 substrate | - | 0.8501 | 85.01% |
| CYP3A4 inhibition | - | 0.9163 | 91.63% |
| CYP2C9 inhibition | - | 0.9190 | 91.90% |
| CYP2C19 inhibition | - | 0.9328 | 93.28% |
| CYP2D6 inhibition | - | 0.9467 | 94.67% |
| CYP1A2 inhibition | - | 0.9244 | 92.44% |
| CYP2C8 inhibition | + | 0.6161 | 61.61% |
| CYP inhibitory promiscuity | - | 0.7508 | 75.08% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6401 | 64.01% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.8894 | 88.94% |
| Skin irritation | - | 0.8212 | 82.12% |
| Skin corrosion | - | 0.9640 | 96.40% |
| Ames mutagenesis | + | 0.5336 | 53.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4022 | 40.22% |
| Micronuclear | + | 0.6333 | 63.33% |
| Hepatotoxicity | - | 0.9125 | 91.25% |
| skin sensitisation | - | 0.9413 | 94.13% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8480 | 84.80% |
| Acute Oral Toxicity (c) | III | 0.7074 | 70.74% |
| Estrogen receptor binding | + | 0.7743 | 77.43% |
| Androgen receptor binding | + | 0.7524 | 75.24% |
| Thyroid receptor binding | + | 0.5806 | 58.06% |
| Glucocorticoid receptor binding | + | 0.6409 | 64.09% |
| Aromatase binding | + | 0.6307 | 63.07% |
| PPAR gamma | + | 0.7983 | 79.83% |
| Honey bee toxicity | - | 0.7908 | 79.08% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.6483 | 64.83% |
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 | 99.48% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.00% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.20% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.01% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.39% | 99.15% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.52% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.14% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.22% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.58% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.46% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.64% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.63% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.52% | 86.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.90% | 94.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.47% | 93.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.37% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.86% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.19% | 96.21% |
| CHEMBL3194 | P02766 | Transthyretin | 82.61% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.45% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.74% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.96% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5291487 |
| LOTUS | LTS0024665 |
| wikiData | Q105181655 |