(3R)-3-[(2R,3S,4S,5S,6S)-6-(acetyloxymethyl)-4-[(2S,4R,5S,6S)-4,5-dihydroxy-6-methyl-5-[(1S)-1-(2-methylpropanoyloxy)ethyl]oxan-2-yl]oxy-3-hydroxy-5-[(E)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid
| Internal ID | b0f94e0f-024b-496c-9971-14012aff2d90 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (3R)-3-[(2R,3S,4S,5S,6S)-6-(acetyloxymethyl)-4-[(2S,4R,5S,6S)-4,5-dihydroxy-6-methyl-5-[(1S)-1-(2-methylpropanoyloxy)ethyl]oxan-2-yl]oxy-3-hydroxy-5-[(E)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid |
| SMILES (Canonical) | CC=C(C(=O)OC1C(OC(C(C1OC2CC(C(C(O2)C)(C(C)OC(=O)C(C)C)O)O)O)C3(CC(=O)C(=N)C(=C3O)C(=O)O)O)COC(=O)C)N=C=S |
| SMILES (Isomeric) | C/C=C(\C(=O)O[C@H]1[C@@H](O[C@H]([C@H]([C@@H]1O[C@@H]2C[C@H]([C@]([C@@H](O2)C)([C@H](C)OC(=O)C(C)C)O)O)O)[C@@]3(CC(=O)C(=N)C(=C3O)C(=O)O)O)COC(=O)C)/N=C=S |
| InChI | InChI=1S/C32H42N2O17S/c1-7-16(34-11-52)30(43)51-24-18(10-46-15(6)35)49-27(31(44)9-17(36)22(33)21(26(31)39)28(40)41)23(38)25(24)50-20-8-19(37)32(45,13(4)47-20)14(5)48-29(42)12(2)3/h7,12-14,18-20,23-25,27,33,37-39,44-45H,8-10H2,1-6H3,(H,40,41)/b16-7+,33-22?/t13-,14-,18-,19+,20+,23-,24-,25-,27+,31-,32-/m0/s1 |
| InChI Key | MVYBNALQCIXIJW-WOIWSVKSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H42N2O17S |
| Molecular Weight | 758.70 g/mol |
| Exact Mass | 758.22041905 g/mol |
| Topological Polar Surface Area (TPSA) | 330.00 Ų |
| XlogP | 0.40 |
| RefChem:928042 |
| 1-Cyclohexene-1-carboxylic acid, 5-(6-O-acetyl-3-O-(2,6-dideoxy-4-C-((S)-1-(2-methyl-1-oxopropoxy)ethyl)-alpha-L-lyxo-hexopyranosyl)-4-O-(2-isothiocyanato-1-oxo-2-butenyl)-beta-D-allopyranosyl)-2-amino-5-hydroxy-3,6-dioxo-, (S)- |
| 3-(6-(acetyloxymethyl)-4-(4,5-dihydroxy-6-methyl-5-(1-(2-methylpropanoyloxy)ethyl)oxan-2-yl)oxy-3-hydroxy-5-((E)-2-isothiocyanatobut-2-enoyl)oxyoxan-2-yl)-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid |
| 113592-08-8 |
| CHEBI:224770 |
| (3R)-3-[(2R,3S,4S,5S,6S)-6-(acetyloxymethyl)-4-[(2S,4R,5S,6S)-4,5-dihydroxy-6-methyl-5-[(1S)-1-(2-methylpropanoyloxy)ethyl]oxan-2-yl]oxy-3-hydroxy-5-[(E)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid |
![2D Structure of (3R)-3-[(2R,3S,4S,5S,6S)-6-(acetyloxymethyl)-4-[(2S,4R,5S,6S)-4,5-dihydroxy-6-methyl-5-[(1S)-1-(2-methylpropanoyloxy)ethyl]oxan-2-yl]oxy-3-hydroxy-5-[(E)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4d9d74e0-8631-11ee-9c11-fdd5cb266f2d.jpg "2D Structure of (3R)-3-[(2R,3S,4S,5S,6S)-6-(acetyloxymethyl)-4-[(2S,4R,5S,6S)-4,5-dihydroxy-6-methyl-5-[(1S)-1-(2-methylpropanoyloxy)ethyl]oxan-2-yl]oxy-3-hydroxy-5-[(E)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid")
| 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 | 99.55% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.87% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.84% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.93% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.28% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.13% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.16% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.86% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.40% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.06% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.04% | 93.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.76% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.23% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.74% | 96.77% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.30% | 93.04% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.79% | 94.80% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.73% | 85.14% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.61% | 83.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.20% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.64% | 93.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.40% | 89.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.37% | 94.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.20% | 91.49% |
| CHEMBL5028 | O14672 | ADAM10 | 82.84% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.71% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.53% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.06% | 96.09% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.26% | 82.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.61% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.29% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139589282 |
| LOTUS | LTS0137076 |
| wikiData | Q105173437 |