[6-(4-Acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | 5d07f95b-9022-42b5-99b9-8bf4a8bea2bf |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H24O9/c1-13(24)15-5-9-17(10-6-15)31-23-22(29)21(28)20(27)18(32-23)12-30-19(26)11-4-14-2-7-16(25)8-3-14/h2-11,18,20-23,25,27-29H,12H2,1H3 |
| InChI Key | MEEFNALTIANJSU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H24O9 |
| Molecular Weight | 444.40 g/mol |
| Exact Mass | 444.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.04 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [6-(4-Acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/6-4-acetylphenoxy-345-trihydroxyoxan-2-ylmethyl-3-4-hydroxyphenylprop-2-enoate.jpg "2D Structure of [6-(4-Acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6989 | 69.89% |
| Caco-2 | - | 0.8323 | 83.23% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7444 | 74.44% |
| OATP2B1 inhibitior | - | 0.8466 | 84.66% |
| OATP1B1 inhibitior | + | 0.8915 | 89.15% |
| OATP1B3 inhibitior | + | 0.9363 | 93.63% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5630 | 56.30% |
| P-glycoprotein inhibitior | - | 0.6130 | 61.30% |
| P-glycoprotein substrate | - | 0.8545 | 85.45% |
| CYP3A4 substrate | + | 0.6035 | 60.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8806 | 88.06% |
| CYP3A4 inhibition | - | 0.8818 | 88.18% |
| CYP2C9 inhibition | - | 0.8270 | 82.70% |
| CYP2C19 inhibition | - | 0.9089 | 90.89% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.9163 | 91.63% |
| CYP2C8 inhibition | + | 0.7707 | 77.07% |
| CYP inhibitory promiscuity | - | 0.7404 | 74.04% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6611 | 66.11% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.8909 | 89.09% |
| Skin irritation | - | 0.8452 | 84.52% |
| Skin corrosion | - | 0.9457 | 94.57% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6673 | 66.73% |
| Micronuclear | + | 0.6366 | 63.66% |
| Hepatotoxicity | - | 0.8000 | 80.00% |
| skin sensitisation | - | 0.8774 | 87.74% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7690 | 76.90% |
| Acute Oral Toxicity (c) | III | 0.7666 | 76.66% |
| Estrogen receptor binding | + | 0.5837 | 58.37% |
| Androgen receptor binding | + | 0.5256 | 52.56% |
| Thyroid receptor binding | - | 0.5880 | 58.80% |
| Glucocorticoid receptor binding | - | 0.4785 | 47.85% |
| Aromatase binding | - | 0.6298 | 62.98% |
| PPAR gamma | - | 0.5128 | 51.28% |
| Honey bee toxicity | - | 0.8171 | 81.71% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9540 | 95.40% |
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 | 97.24% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.85% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.07% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.47% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.17% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.28% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.08% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.94% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.00% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.31% | 91.49% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.06% | 94.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.60% | 97.64% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.37% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.13% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.60% | 95.93% |
| CHEMBL3194 | P02766 | Transthyretin | 82.52% | 90.71% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.22% | 89.67% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.13% | 85.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.89% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.44% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.38% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162858566 |
| LOTUS | LTS0071020 |
| wikiData | Q105162173 |