2-(beta-D-Glucopyranosyloxy)-1-(4-hydroxy-3-methoxyphenyl)ethanone
| Internal ID | cf6a1895-07f0-4105-9256-f52ec2605e4c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-(4-hydroxy-3-methoxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C(=O)COC2C(C(C(C(O2)CO)O)O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C(=O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| InChI | InChI=1S/C15H20O9/c1-22-10-4-7(2-3-8(10)17)9(18)6-23-15-14(21)13(20)12(19)11(5-16)24-15/h2-4,11-17,19-21H,5-6H2,1H3/t11-,12-,13+,14-,15-/m1/s1 |
| InChI Key | LSHBVEKPESRSHY-UXXRCYHCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20O9 |
| Molecular Weight | 344.31 g/mol |
| Exact Mass | 344.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -1.60 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7672 | 76.72% |
| Caco-2 | - | 0.7830 | 78.30% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6603 | 66.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9014 | 90.14% |
| OATP1B3 inhibitior | + | 0.9644 | 96.44% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9080 | 90.80% |
| P-glycoprotein inhibitior | - | 0.9312 | 93.12% |
| P-glycoprotein substrate | - | 0.8861 | 88.61% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8316 | 83.16% |
| CYP3A4 inhibition | - | 0.9052 | 90.52% |
| CYP2C9 inhibition | - | 0.8860 | 88.60% |
| CYP2C19 inhibition | - | 0.9085 | 90.85% |
| CYP2D6 inhibition | - | 0.9350 | 93.50% |
| CYP1A2 inhibition | - | 0.8963 | 89.63% |
| CYP2C8 inhibition | + | 0.5844 | 58.44% |
| CYP inhibitory promiscuity | - | 0.7122 | 71.22% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7058 | 70.58% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.8439 | 84.39% |
| Skin irritation | - | 0.8329 | 83.29% |
| Skin corrosion | - | 0.9626 | 96.26% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7393 | 73.93% |
| Micronuclear | - | 0.5567 | 55.67% |
| Hepatotoxicity | - | 0.8250 | 82.50% |
| skin sensitisation | - | 0.8812 | 88.12% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6068 | 60.68% |
| Acute Oral Toxicity (c) | III | 0.7628 | 76.28% |
| Estrogen receptor binding | - | 0.4764 | 47.64% |
| Androgen receptor binding | - | 0.6299 | 62.99% |
| Thyroid receptor binding | - | 0.5827 | 58.27% |
| Glucocorticoid receptor binding | + | 0.5439 | 54.39% |
| Aromatase binding | - | 0.6660 | 66.60% |
| PPAR gamma | - | 0.6769 | 67.69% |
| Honey bee toxicity | - | 0.9086 | 90.86% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7615 | 76.15% |
| Fish aquatic toxicity | - | 0.5739 | 57.39% |
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 | 98.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.45% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.93% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.82% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.00% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 88.19% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.60% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.77% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.94% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.95% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.05% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.82% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101992980 |
| NPASS | NPC48744 |
| LOTUS | LTS0079091 |
| wikiData | Q105156514 |