methyl 2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetate
| Internal ID | d3c18cc4-81bb-4cc1-bf74-00efa2dfd654 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Nucleoside and nucleotide analogues > 1-pyranosylindoles |
| IUPAC Name | methyl 2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetate |
| SMILES (Canonical) | COC(=O)CC1=CN(C2=CC=CC=C21)C3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | COC(=O)CC1=CN(C2=CC=CC=C21)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| InChI | InChI=1S/C17H21NO7/c1-24-13(20)6-9-7-18(11-5-3-2-4-10(9)11)17-16(23)15(22)14(21)12(8-19)25-17/h2-5,7,12,14-17,19,21-23H,6,8H2,1H3/t12-,14-,15+,16-,17-/m1/s1 |
| InChI Key | UCJQLVSIHYDTNQ-USACIQFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H21NO7 |
| Molecular Weight | 351.40 g/mol |
| Exact Mass | 351.13180201 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of methyl 2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-1-2r3r4s5s6r-345-trihydroxy-6-hydroxymethyloxan-2-ylindol-3-ylacetate.jpg "2D Structure of methyl 2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetate")
| 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 | 98.38% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.32% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.47% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.12% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.57% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.47% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.27% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.20% | 96.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.99% | 95.83% |
| CHEMBL5028 | O14672 | ADAM10 | 83.02% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.59% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.40% | 92.62% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.19% | 96.61% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.43% | 99.23% |
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.
| Ribes rubrum |
| PubChem | 16108210 |
| LOTUS | LTS0019398 |
| wikiData | Q105269950 |