beta-(beta-D-Glucopyranosyloxy)-3'-methoxy-4'-hydroxypropiophenone
| Internal ID | 21b3830c-9fe6-46ac-a3dd-f857c660c116 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 1-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C(=O)CCOC2C(C(C(C(O2)CO)O)O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C(=O)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| InChI | InChI=1S/C16H22O9/c1-23-11-6-8(2-3-10(11)19)9(18)4-5-24-16-15(22)14(21)13(20)12(7-17)25-16/h2-3,6,12-17,19-22H,4-5,7H2,1H3/t12-,13-,14+,15-,16-/m1/s1 |
| InChI Key | YFXJLDCTEUBHCO-IBEHDNSVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H22O9 |
| Molecular Weight | 358.34 g/mol |
| Exact Mass | 358.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -1.21 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7682 | 76.82% |
| Caco-2 | - | 0.7940 | 79.40% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7718 | 77.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8892 | 88.92% |
| OATP1B3 inhibitior | + | 0.9576 | 95.76% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8144 | 81.44% |
| P-glycoprotein inhibitior | - | 0.8822 | 88.22% |
| P-glycoprotein substrate | - | 0.8738 | 87.38% |
| CYP3A4 substrate | + | 0.5202 | 52.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8148 | 81.48% |
| CYP3A4 inhibition | - | 0.9106 | 91.06% |
| CYP2C9 inhibition | - | 0.6548 | 65.48% |
| CYP2C19 inhibition | - | 0.8407 | 84.07% |
| CYP2D6 inhibition | - | 0.9271 | 92.71% |
| CYP1A2 inhibition | - | 0.8381 | 83.81% |
| CYP2C8 inhibition | + | 0.6276 | 62.76% |
| CYP inhibitory promiscuity | - | 0.7610 | 76.10% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7139 | 71.39% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.8201 | 82.01% |
| Skin irritation | - | 0.8200 | 82.00% |
| Skin corrosion | - | 0.9576 | 95.76% |
| Ames mutagenesis | - | 0.7454 | 74.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6251 | 62.51% |
| Micronuclear | - | 0.6967 | 69.67% |
| Hepatotoxicity | - | 0.8574 | 85.74% |
| skin sensitisation | - | 0.8736 | 87.36% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7207 | 72.07% |
| Acute Oral Toxicity (c) | III | 0.7972 | 79.72% |
| Estrogen receptor binding | + | 0.6173 | 61.73% |
| Androgen receptor binding | - | 0.6835 | 68.35% |
| Thyroid receptor binding | + | 0.5289 | 52.89% |
| Glucocorticoid receptor binding | + | 0.5583 | 55.83% |
| Aromatase binding | - | 0.6577 | 65.77% |
| PPAR gamma | - | 0.6492 | 64.92% |
| Honey bee toxicity | - | 0.8782 | 87.82% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7415 | 74.15% |
| Fish aquatic toxicity | - | 0.6878 | 68.78% |
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 | 98.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.07% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.06% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.20% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.19% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.08% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 86.34% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.59% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.93% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.41% | 94.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.84% | 89.62% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.72% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.10% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 51136357 |
| NPASS | NPC172195 |
| LOTUS | LTS0049916 |
| wikiData | Q105347880 |