(2S,3R,4S)-3-ethenyl-4-[(2-methylpyrido[3,4-b]indol-1-yl)methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
| Internal ID | 232efd70-f192-490b-b44d-e6c4575b7e4b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (2S,3R,4S)-3-ethenyl-4-[(2-methylpyrido[3,4-b]indol-1-yl)methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid |
| SMILES (Canonical) | CN1C=CC2=C3C=CC=CC3=NC2=C1CC4C(C(OC=C4C(=O)O)OC5C(C(C(C(O5)CO)O)O)O)C=C |
| SMILES (Isomeric) | CN1C=CC2=C3C=CC=CC3=NC2=C1C[C@H]4[C@H]([C@@H](OC=C4C(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C |
| InChI | InChI=1S/C27H30N2O9/c1-3-13-16(10-19-21-15(8-9-29(19)2)14-6-4-5-7-18(14)28-21)17(25(34)35)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-9,12-13,16,20,22-24,26-27,30-33H,1,10-11H2,2H3,(H,34,35)/t13-,16+,20-,22-,23+,24-,26+,27+/m1/s1 |
| InChI Key | XNROSPYMQOEREU-ZAMFKGAISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H30N2O9 |
| Molecular Weight | 526.50 g/mol |
| Exact Mass | 526.19513054 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S)-3-ethenyl-4-[(2-methylpyrido[3,4-b]indol-1-yl)methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5723eb50-8618-11ee-9719-ebea232aafe8.jpg "2D Structure of (2S,3R,4S)-3-ethenyl-4-[(2-methylpyrido[3,4-b]indol-1-yl)methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.65% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.65% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.81% | 86.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 94.46% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.61% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.31% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.13% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.09% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.16% | 85.14% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.92% | 83.57% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.65% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.41% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.32% | 99.17% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 85.19% | 96.47% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.74% | 94.62% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.75% | 83.82% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.69% | 95.83% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.34% | 94.73% |
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.
| Strychnos mellodora |
| PubChem | 163191299 |
| LOTUS | LTS0047528 |
| wikiData | Q105331931 |