methyl (2S,3R)-3-[(5Z)-5-benzylidene-4-methoxy-2-oxofuran-3-yl]-2,3-diphenylpropanoate
| Internal ID | 5bb7fb9d-a590-4de8-b1b0-cbd2168a93e8 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | methyl (2S,3R)-3-[(5Z)-5-benzylidene-4-methoxy-2-oxofuran-3-yl]-2,3-diphenylpropanoate |
| SMILES (Canonical) | COC1=C(C(=O)OC1=CC2=CC=CC=C2)C(C3=CC=CC=C3)C(C4=CC=CC=C4)C(=O)OC |
| SMILES (Isomeric) | COC\1=C(C(=O)O/C1=C\C2=CC=CC=C2)[C@@H](C3=CC=CC=C3)[C@@H](C4=CC=CC=C4)C(=O)OC |
| InChI | InChI=1S/C28H24O5/c1-31-26-22(18-19-12-6-3-7-13-19)33-28(30)25(26)23(20-14-8-4-9-15-20)24(27(29)32-2)21-16-10-5-11-17-21/h3-18,23-24H,1-2H3/b22-18-/t23-,24+/m0/s1 |
| InChI Key | ZDYAFMHRSFOATI-GAAGCOIUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H24O5 |
| Molecular Weight | 440.50 g/mol |
| Exact Mass | 440.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.23 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of methyl (2S,3R)-3-[(5Z)-5-benzylidene-4-methoxy-2-oxofuran-3-yl]-2,3-diphenylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2s3r-3-5z-5-benzylidene-4-methoxy-2-oxofuran-3-yl-23-diphenylpropanoate.jpg "2D Structure of methyl (2S,3R)-3-[(5Z)-5-benzylidene-4-methoxy-2-oxofuran-3-yl]-2,3-diphenylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | + | 0.7544 | 75.44% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7801 | 78.01% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8944 | 89.44% |
| OATP1B3 inhibitior | + | 0.9322 | 93.22% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9163 | 91.63% |
| P-glycoprotein inhibitior | + | 0.8956 | 89.56% |
| P-glycoprotein substrate | - | 0.9036 | 90.36% |
| CYP3A4 substrate | - | 0.5128 | 51.28% |
| CYP2C9 substrate | - | 0.6070 | 60.70% |
| CYP2D6 substrate | - | 0.8761 | 87.61% |
| CYP3A4 inhibition | - | 0.7109 | 71.09% |
| CYP2C9 inhibition | - | 0.8181 | 81.81% |
| CYP2C19 inhibition | + | 0.8097 | 80.97% |
| CYP2D6 inhibition | - | 0.9086 | 90.86% |
| CYP1A2 inhibition | + | 0.7743 | 77.43% |
| CYP2C8 inhibition | - | 0.7830 | 78.30% |
| CYP inhibitory promiscuity | + | 0.8910 | 89.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8671 | 86.71% |
| Carcinogenicity (trinary) | Danger | 0.4844 | 48.44% |
| Eye corrosion | - | 0.9687 | 96.87% |
| Eye irritation | - | 0.7332 | 73.32% |
| Skin irritation | - | 0.8199 | 81.99% |
| Skin corrosion | - | 0.9827 | 98.27% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8686 | 86.86% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7572 | 75.72% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6784 | 67.84% |
| Acute Oral Toxicity (c) | IV | 0.4735 | 47.35% |
| Estrogen receptor binding | + | 0.8686 | 86.86% |
| Androgen receptor binding | + | 0.7269 | 72.69% |
| Thyroid receptor binding | + | 0.5392 | 53.92% |
| Glucocorticoid receptor binding | + | 0.7414 | 74.14% |
| Aromatase binding | - | 0.5762 | 57.62% |
| PPAR gamma | + | 0.6187 | 61.87% |
| Honey bee toxicity | - | 0.8207 | 82.07% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9898 | 98.98% |
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 | 96.13% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.91% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.44% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.49% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.06% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.92% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.54% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.95% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.81% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.27% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.16% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.66% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.65% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.77% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 82.85% | 97.50% |
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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| There are no matching plants. |
| PubChem | 11729888 |
| LOTUS | LTS0176271 |
| wikiData | Q105372856 |