(2R,3R,4S,5S,6R)-2-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 0e55a776-8d1d-4660-967f-b4547739edd3 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Nucleoside and nucleotide analogues > 1-pyranosylindoles |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(C)(C(CC1=CN(C2=CC=CC=C21)C3C(C(C(C(O3)CO)O)O)O)O)O |
| SMILES (Isomeric) | CC(C)([C@@H](CC1=CN(C2=CC=CC=C21)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| InChI | InChI=1S/C19H27NO7/c1-19(2,26)14(22)7-10-8-20(12-6-4-3-5-11(10)12)18-17(25)16(24)15(23)13(9-21)27-18/h3-6,8,13-18,21-26H,7,9H2,1-2H3/t13-,14-,15-,16+,17-,18-/m1/s1 |
| InChI Key | NJNIHOLHKRAEFY-PDCGBLAGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H27NO7 |
| Molecular Weight | 381.40 g/mol |
| Exact Mass | 381.17875220 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/c42c7eb0-8803-11ee-9657-639a09c46d3b.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.47% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.53% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.51% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.63% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.44% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.08% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.21% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.04% | 94.73% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 90.25% | 94.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.34% | 95.93% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.88% | 89.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.38% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.32% | 97.14% |
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.
| Brucea mollis |
| PubChem | 38355092 |
| LOTUS | LTS0044537 |
| wikiData | Q105180226 |