(2S)-4-[(E)-2-[(2S)-2-carboxy-5-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3-[(2S,3R,4S)-3,4-dihydroxy-4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
| Internal ID | c1b9f6ce-deec-42b0-8d98-21ed2013894b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | (2S)-4-[(E)-2-[(2S)-2-carboxy-5-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3-[(2S,3R,4S)-3,4-dihydroxy-4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H44N2O23/c1-61-27-10-18(2-4-25(27)45)3-5-31(49)63-16-42(60)17-64-41(36(42)53)67-35-34(52)33(51)29(15-62-32(50)14-30(47)48)66-40(35)65-28-12-20-11-24(39(58)59)44(23(20)13-26(28)46)7-6-19-8-21(37(54)55)43-22(9-19)38(56)57/h2-8,10,12-13,22,24,29,33-36,40-41,45-46,51-53,60H,9,11,14-17H2,1H3,(H,47,48)(H,54,55)(H,56,57)(H,58,59)/b5-3+,7-6+/t22-,24-,29+,33+,34-,35+,36-,40+,41-,42+/m0/s1 |
| InChI Key | VWLZAYDCIOIMPA-FKNIXKSASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H44N2O23 |
| Molecular Weight | 944.80 g/mol |
| Exact Mass | 944.23348565 g/mol |
| Topological Polar Surface Area (TPSA) | 385.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of (2S)-4-[(E)-2-[(2S)-2-carboxy-5-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3-[(2S,3R,4S)-3,4-dihydroxy-4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/552b0260-858f-11ee-8cd9-61f5311cd062.jpg "2D Structure of (2S)-4-[(E)-2-[(2S)-2-carboxy-5-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3-[(2S,3R,4S)-3,4-dihydroxy-4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid")
| 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 | 99.38% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.19% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.85% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.24% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.35% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.27% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.11% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.90% | 94.45% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.58% | 97.36% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.19% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.75% | 98.95% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.24% | 96.90% |
| CHEMBL5028 | O14672 | ADAM10 | 89.09% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.39% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.31% | 95.89% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 87.94% | 97.53% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.37% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.79% | 94.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.77% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.30% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.97% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.97% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.01% | 95.89% |
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.
| Selenicereus undatus |
| PubChem | 162962184 |
| LOTUS | LTS0117383 |
| wikiData | Q105298166 |