2-Butanone, 4-(3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl)-
| Internal ID | accdd79f-91af-4e47-8c9d-56d46a95e278 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butan-2-one |
| SMILES (Canonical) | CC(=O)CCC1=CC(=C(C=C1)O)OC2C(C(C(C(O2)CO)O)O)O |
| SMILES (Isomeric) | CC(=O)CCC1=CC(=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| InChI | InChI=1S/C16H22O8/c1-8(18)2-3-9-4-5-10(19)11(6-9)23-16-15(22)14(21)13(20)12(7-17)24-16/h4-6,12-17,19-22H,2-3,7H2,1H3/t12-,13-,14+,15-,16-/m1/s1 |
| InChI Key | LMPCSMHAJDXHSV-IBEHDNSVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H22O8 |
| Molecular Weight | 342.34 g/mol |
| Exact Mass | 342.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -0.91 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| 2-Butanone, 4-(3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl)- |
| 4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butan-2-one |
| 2-Butanone, 4-[3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl]- |
| SCHEMBL8976232 |
| DTXSID60144131 |
| LMPCSMHAJDXHSV-IBEHDNSVSA-N |
| 4-[3-(beta-D-Glucopyranosyloxy)-4-hydroxyphenyl]-2-butanone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5384 | 53.84% |
| Caco-2 | - | 0.8934 | 89.34% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8087 | 80.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9036 | 90.36% |
| OATP1B3 inhibitior | + | 0.9244 | 92.44% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8379 | 83.79% |
| P-glycoprotein inhibitior | - | 0.9460 | 94.60% |
| P-glycoprotein substrate | - | 0.8758 | 87.58% |
| CYP3A4 substrate | + | 0.5325 | 53.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8365 | 83.65% |
| CYP3A4 inhibition | - | 0.8619 | 86.19% |
| CYP2C9 inhibition | - | 0.6344 | 63.44% |
| CYP2C19 inhibition | - | 0.8275 | 82.75% |
| CYP2D6 inhibition | - | 0.9131 | 91.31% |
| CYP1A2 inhibition | - | 0.7201 | 72.01% |
| CYP2C8 inhibition | + | 0.4879 | 48.79% |
| CYP inhibitory promiscuity | - | 0.7749 | 77.49% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7481 | 74.81% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.8877 | 88.77% |
| Skin irritation | - | 0.7550 | 75.50% |
| Skin corrosion | - | 0.9474 | 94.74% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7593 | 75.93% |
| Micronuclear | - | 0.8026 | 80.26% |
| Hepatotoxicity | - | 0.8500 | 85.00% |
| skin sensitisation | - | 0.8094 | 80.94% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7798 | 77.98% |
| Acute Oral Toxicity (c) | III | 0.7658 | 76.58% |
| Estrogen receptor binding | - | 0.5063 | 50.63% |
| Androgen receptor binding | - | 0.6586 | 65.86% |
| Thyroid receptor binding | - | 0.5635 | 56.35% |
| Glucocorticoid receptor binding | - | 0.4659 | 46.59% |
| Aromatase binding | - | 0.5478 | 54.78% |
| PPAR gamma | + | 0.6043 | 60.43% |
| Honey bee toxicity | - | 0.8351 | 83.51% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6854 | 68.54% |
| Fish aquatic toxicity | + | 0.8347 | 83.47% |
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 | 99.07% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.31% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.84% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.07% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.15% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.49% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.55% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.80% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.21% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.34% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.13% | 95.89% |
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 | 181027 |
| NPASS | NPC212556 |
| LOTUS | LTS0077457 |
| wikiData | Q83008226 |