[4-[(4R,5R)-4-(4-acetyloxy-3-methoxyphenyl)-1,3-dioxan-5-yl]-2-methoxyphenyl] acetate
| Internal ID | 21647c9c-11c7-4df8-96d3-4fab5227c0d8 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | [4-[(4R,5R)-4-(4-acetyloxy-3-methoxyphenyl)-1,3-dioxan-5-yl]-2-methoxyphenyl] acetate |
| SMILES (Canonical) | CC(=O)OC1=C(C=C(C=C1)C2COCOC2C3=CC(=C(C=C3)OC(=O)C)OC)OC |
| SMILES (Isomeric) | CC(=O)OC1=C(C=C(C=C1)[C@@H]2COCO[C@H]2C3=CC(=C(C=C3)OC(=O)C)OC)OC |
| InChI | InChI=1S/C22H24O8/c1-13(23)29-18-7-5-15(9-20(18)25-3)17-11-27-12-28-22(17)16-6-8-19(30-14(2)24)21(10-16)26-4/h5-10,17,22H,11-12H2,1-4H3/t17-,22-/m0/s1 |
| InChI Key | MTCCNECIBBDUNH-JTSKRJEESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24O8 |
| Molecular Weight | 416.40 g/mol |
| Exact Mass | 416.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 89.50 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [4-[(4R,5R)-4-(4-acetyloxy-3-methoxyphenyl)-1,3-dioxan-5-yl]-2-methoxyphenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/07/4-4r5r-4-4-acetyloxy-3-methoxyphenyl-13-dioxan-5-yl-2-methoxyphenyl-acetate.jpg "2D Structure of [4-[(4R,5R)-4-(4-acetyloxy-3-methoxyphenyl)-1,3-dioxan-5-yl]-2-methoxyphenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9418 | 94.18% |
| Caco-2 | - | 0.5220 | 52.20% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8154 | 81.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9199 | 91.99% |
| OATP1B3 inhibitior | + | 0.9588 | 95.88% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9388 | 93.88% |
| P-glycoprotein inhibitior | + | 0.9079 | 90.79% |
| P-glycoprotein substrate | - | 0.7868 | 78.68% |
| CYP3A4 substrate | + | 0.5372 | 53.72% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8572 | 85.72% |
| CYP3A4 inhibition | - | 0.6972 | 69.72% |
| CYP2C9 inhibition | - | 0.7663 | 76.63% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.9223 | 92.23% |
| CYP1A2 inhibition | - | 0.8051 | 80.51% |
| CYP2C8 inhibition | + | 0.5294 | 52.94% |
| CYP inhibitory promiscuity | + | 0.6224 | 62.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6186 | 61.86% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.8844 | 88.44% |
| Skin irritation | - | 0.8636 | 86.36% |
| Skin corrosion | - | 0.9686 | 96.86% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7458 | 74.58% |
| Micronuclear | + | 0.5874 | 58.74% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8581 | 85.81% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5752 | 57.52% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7196 | 71.96% |
| Acute Oral Toxicity (c) | III | 0.7017 | 70.17% |
| Estrogen receptor binding | + | 0.8808 | 88.08% |
| Androgen receptor binding | + | 0.6573 | 65.73% |
| Thyroid receptor binding | + | 0.6474 | 64.74% |
| Glucocorticoid receptor binding | + | 0.8585 | 85.85% |
| Aromatase binding | - | 0.5755 | 57.55% |
| PPAR gamma | + | 0.6642 | 66.42% |
| Honey bee toxicity | - | 0.7459 | 74.59% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9454 | 94.54% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.29% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.97% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.30% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.22% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.35% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.16% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.77% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.66% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.63% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.29% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.07% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.72% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.69% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.06% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.78% | 92.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.53% | 96.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.10% | 100.00% |
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