2-[4-[[6-[4,5-Dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 1b46d093-c57d-4464-a6cb-4d4b8b0348eb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides |
| IUPAC Name | 2-[4-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)OC5C(C(C(C(O5)CO)O)O)O)CO |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)OC5C(C(C(C(O5)CO)O)O)O)CO |
| InChI | InChI=1S/C31H53NO23/c1-7-13(32-9-2-8(3-33)25(18(41)14(9)37)53-30-23(46)17(40)15(38)10(4-34)51-30)16(39)22(45)29(49-7)54-27-12(6-36)52-31(24(47)20(27)43)55-26-11(5-35)50-28(48)21(44)19(26)42/h2,7,9-48H,3-6H2,1H3 |
| InChI Key | CPEXSUFIHZFMON-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H53NO23 |
| Molecular Weight | 807.70 g/mol |
| Exact Mass | 807.30083694 g/mol |
| Topological Polar Surface Area (TPSA) | 400.00 Ų |
| XlogP | -10.70 |
| There are no found synonyms. |
![2D Structure of 2-[4-[[6-[4,5-Dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/49f29b60-8690-11ee-9802-fd2d4dde3071.jpg "2D Structure of 2-[4-[[6-[4,5-Dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.44% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.87% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.57% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.94% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.74% | 86.92% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.87% | 83.57% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.73% | 97.36% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.53% | 95.83% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.74% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.17% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.45% | 96.00% |
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.
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| There are no matching plants. |
| PubChem | 13042146 |
| LOTUS | LTS0195486 |
| wikiData | Q104967477 |