Methyl 2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
| Internal ID | 32bc065f-a141-42fe-9c63-5f81533ba4fd |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl 2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate |
| SMILES (Canonical) | CC1(C(O1)CC2=C(C=CC(=C2)CC3(C(=C(C(=O)O3)O)C4=CC=C(C=C4)O)C(=O)OC)O)C |
| SMILES (Isomeric) | CC1(C(O1)CC2=C(C=CC(=C2)CC3(C(=C(C(=O)O3)O)C4=CC=C(C=C4)O)C(=O)OC)O)C |
| InChI | InChI=1S/C24H24O8/c1-23(2)18(31-23)11-15-10-13(4-9-17(15)26)12-24(22(29)30-3)19(20(27)21(28)32-24)14-5-7-16(25)8-6-14/h4-10,18,25-27H,11-12H2,1-3H3 |
| InChI Key | FWHAYHIGJSFGKO-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C24H24O8 |
| Molecular Weight | 440.40 g/mol |
| Exact Mass | 440.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 3.00 |
| MEGxm0_000070 |
| CHEMBL1461124 |
| ACon0_000894 |
| ACon1_002214 |
| HMS2270H16 |
| NCGC00179715-01 |
| SMR000440635 |
| methyl 2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate |
![2D Structure of Methyl 2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/b0c7f7c0-84a1-11ee-a8c4-a5a2cee5d852.jpg "2D Structure of Methyl 2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.48% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.77% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.62% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.86% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.92% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.52% | 83.82% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.27% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.39% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.90% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.68% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.87% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.89% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.06% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.68% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.54% | 96.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.25% | 92.62% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.90% | 97.28% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.60% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.23% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.28% | 90.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.88% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.69% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.33% | 98.75% |
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.
To see more specific details click the taxa you are interested in.
| Rauvolfia mannii |
| Rauvolfia serpentina |
| PubChem | 16681743 |
| LOTUS | LTS0123578 |
| wikiData | Q104392157 |