[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl acetate
| Internal ID | fe963c47-e1f3-46a2-8bbd-438eff3516fa |
| Taxonomy | Nucleosides, nucleotides, and analogues > Nucleoside and nucleotide analogues > 1-pyranosylindoles |
| IUPAC Name | [1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1=CN(C2=CC=CC=C21)C3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | CC(=O)OCC1=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/c1-9(20)24-8-10-6-18(12-5-3-2-4-11(10)12)17-16(23)15(22)14(21)13(7-19)25-17/h2-6,13-17,19,21-23H,7-8H2,1H3/t13-,14-,15+,16-,17-/m1/s1 |
| InChI Key | NJQVDSROTARDQG-NQNKBUKLSA-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 | -0.50 |
| There are no found synonyms. |
![2D Structure of [1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1-2r3r4s5s6r-345-trihydroxy-6-hydroxymethyloxan-2-ylindol-3-ylmethyl-acetate.jpg "2D Structure of [1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl 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 | 97.77% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.38% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.56% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.12% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.80% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.59% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.18% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.29% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.83% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.17% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.95% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.65% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.74% | 90.08% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.90% | 96.61% |
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.
| Chimonanthus praecox |
| PubChem | 162866801 |
| LOTUS | LTS0207738 |
| wikiData | Q105180271 |