(1R,2R,3S,4S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl beta-D-glucopyranoside
| Internal ID | 5e11b4ab-1975-401d-a936-53b19789cdb5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2R,3S,4S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)-4-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | C1=C(C(C(C(C1NC2C(C(C(C(C2O)O)OC3C(C(C(C(O3)CO)O)O)O)CO)O)O)O)O)CO |
| SMILES (Isomeric) | C1=C([C@H]([C@@H]([C@H]([C@H]1N[C@H]2[C@@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O)O)O)CO |
| InChI | InChI=1S/C20H35NO14/c22-2-5-1-7(12(27)15(30)10(5)25)21-9-11(26)6(3-23)19(17(32)14(9)29)35-20-18(33)16(31)13(28)8(4-24)34-20/h1,6-33H,2-4H2/t6-,7-,8+,9-,10+,11+,12-,13+,14-,15-,16-,17+,18+,19+,20-/m0/s1 |
| InChI Key | QYKWCMVFBWGYRE-XROCGEGMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H35NO14 |
| Molecular Weight | 513.50 g/mol |
| Exact Mass | 513.20575479 g/mol |
| Topological Polar Surface Area (TPSA) | 273.00 Ų |
| XlogP | -6.70 |
| Antibiotic T-7545-B |
| Val-B |
| (1R,2R,3S,4S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl beta-D-glucopyranoside |
| CHEBI:90868 |
| C21293 |
| Q27162844 |
![2D Structure of (1R,2R,3S,4S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl beta-D-glucopyranoside](https://plantaedb.com/storage/docs/compounds/2023/11/7d2e6e50-82c2-11ee-aeae-97a5f170b8f0.jpg "2D Structure of (1R,2R,3S,4S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl beta-D-glucopyranoside")
| 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 | 97.82% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.66% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.93% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.46% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.29% | 86.92% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.61% | 95.83% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.19% | 89.67% |
| CHEMBL3589 | P55263 | Adenosine kinase | 81.82% | 98.05% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.68% | 99.17% |
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.
| There are no matching plants. |
| PubChem | 101946475 |
| LOTUS | LTS0235460 |
| wikiData | Q27162844 |