[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
| Internal ID | 69c34f79-26fa-4f86-bce2-b62afe45b42d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | CC(=O)OC1C(OC(C(C1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C=CC2=CC=CC=C2 |
| SMILES (Isomeric) | CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)/C=C/C2=CC=CC=C2 |
| InChI | InChI=1S/C23H26O11/c1-13(24)30-20-18(12-29-19(28)11-10-17-8-6-5-7-9-17)34-23(33-16(4)27)22(32-15(3)26)21(20)31-14(2)25/h5-11,18,20-23H,12H2,1-4H3/b11-10+/t18-,20-,21+,22-,23-/m1/s1 |
| InChI Key | NAGOYUWGLIDMHP-VTRJFWLGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H26O11 |
| Molecular Weight | 478.40 g/mol |
| Exact Mass | 478.14751164 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.33 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/2r3r4s5r6s-3456-tetraacetyloxyoxan-2-ylmethyl-e-3-phenylprop-2-enoate.jpg "2D Structure of [(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9436 | 94.36% |
| Caco-2 | - | 0.6085 | 60.85% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8377 | 83.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8470 | 84.70% |
| OATP1B3 inhibitior | + | 0.8795 | 87.95% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9269 | 92.69% |
| P-glycoprotein inhibitior | + | 0.8246 | 82.46% |
| P-glycoprotein substrate | - | 0.9568 | 95.68% |
| CYP3A4 substrate | + | 0.5301 | 53.01% |
| CYP2C9 substrate | - | 0.5998 | 59.98% |
| CYP2D6 substrate | - | 0.8793 | 87.93% |
| CYP3A4 inhibition | - | 0.6671 | 66.71% |
| CYP2C9 inhibition | - | 0.8831 | 88.31% |
| CYP2C19 inhibition | - | 0.8181 | 81.81% |
| CYP2D6 inhibition | - | 0.8938 | 89.38% |
| CYP1A2 inhibition | - | 0.6207 | 62.07% |
| CYP2C8 inhibition | + | 0.4523 | 45.23% |
| CYP inhibitory promiscuity | + | 0.6278 | 62.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8328 | 83.28% |
| Carcinogenicity (trinary) | Non-required | 0.6314 | 63.14% |
| Eye corrosion | - | 0.9668 | 96.68% |
| Eye irritation | - | 0.8617 | 86.17% |
| Skin irritation | - | 0.8473 | 84.73% |
| Skin corrosion | - | 0.9778 | 97.78% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7100 | 71.00% |
| Micronuclear | + | 0.5092 | 50.92% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.7806 | 78.06% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7685 | 76.85% |
| Acute Oral Toxicity (c) | III | 0.6642 | 66.42% |
| Estrogen receptor binding | + | 0.6073 | 60.73% |
| Androgen receptor binding | + | 0.5652 | 56.52% |
| Thyroid receptor binding | - | 0.4908 | 49.08% |
| Glucocorticoid receptor binding | - | 0.4917 | 49.17% |
| Aromatase binding | - | 0.5924 | 59.24% |
| PPAR gamma | + | 0.6476 | 64.76% |
| Honey bee toxicity | - | 0.8972 | 89.72% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9064 | 90.64% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.81% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.44% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.66% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.28% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.74% | 98.95% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.87% | 83.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.48% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 86.13% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.37% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.41% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.40% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.43% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14447013 |
| LOTUS | LTS0253788 |
| wikiData | Q105176235 |