6-O-Acetyl-1-(4-amino-3-carboxy-1-hydroxy-2,5-dioxocyclohex-3-en-1-yl)-1,5-anhydro-3-O-(2,6-dideoxy-3-O-methyl-4-C-{1-[(2-methylpropanoyl)oxy]ethyl}hexopyranosyl)-4-O-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyl)hexitol
| Internal ID | a00c2001-05ed-4fd9-b95d-00a6abc02dc8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | 3-[6-(acetyloxymethyl)-3-hydroxy-4-[5-hydroxy-4-methoxy-6-methyl-5-[1-(2-methylpropanoyloxy)ethyl]oxan-2-yl]oxy-5-(5-methyl-2-sulfanylidene-1,3-thiazolidine-4-carbonyl)oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H46N2O17S2/c1-11(2)29(42)49-14(5)33(45)13(4)48-19(8-18(33)46-7)51-25-23(38)27(32(44)9-16(37)21(34)20(26(32)39)28(40)41)50-17(10-47-15(6)36)24(25)52-30(43)22-12(3)54-31(53)35-22/h11-14,17-19,22-25,27,34,38-39,44-45H,8-10H2,1-7H3,(H,35,53)(H,40,41) |
| InChI Key | BCZLWJHLCJBVMM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H46N2O17S2 |
| Molecular Weight | 806.90 g/mol |
| Exact Mass | 806.22379035 g/mol |
| Topological Polar Surface Area (TPSA) | 344.00 Ų |
| XlogP | -0.40 |
| U-77,803 |
| U 77803 |
| U-77803 |
| U 77,803 |
| DTXSID70922740 |
| 6-O-Acetyl-1-(4-amino-3-carboxy-1-hydroxy-2,5-dioxocyclohex-3-en-1-yl)-1,5-anhydro-3-O-(2,6-dideoxy-3-O-methyl-4-C-{1-[(2-methylpropanoyl)oxy]ethyl}hexopyranosyl)-4-O-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyl)hexitol |
![2D Structure of 6-O-Acetyl-1-(4-amino-3-carboxy-1-hydroxy-2,5-dioxocyclohex-3-en-1-yl)-1,5-anhydro-3-O-(2,6-dideoxy-3-O-methyl-4-C-{1-[(2-methylpropanoyl)oxy]ethyl}hexopyranosyl)-4-O-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyl)hexitol](https://plantaedb.com/storage/docs/compounds/2023/11/e49d72d0-85e4-11ee-94d7-4dc49f8cff60.jpg "2D Structure of 6-O-Acetyl-1-(4-amino-3-carboxy-1-hydroxy-2,5-dioxocyclohex-3-en-1-yl)-1,5-anhydro-3-O-(2,6-dideoxy-3-O-methyl-4-C-{1-[(2-methylpropanoyl)oxy]ethyl}hexopyranosyl)-4-O-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyl)hexitol")
| 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 | 99.53% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.03% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.81% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.34% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.97% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.65% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.14% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.21% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.13% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.13% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.08% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.32% | 96.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.95% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.23% | 92.62% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.95% | 98.03% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.65% | 83.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.74% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.65% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.22% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.84% | 94.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.66% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.53% | 97.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.49% | 94.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.32% | 95.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.24% | 95.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.48% | 89.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.81% | 89.34% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.26% | 93.04% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.60% | 99.15% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.46% | 94.97% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.18% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135783081 |
| LOTUS | LTS0057876 |
| wikiData | Q103816649 |