(5S)-5-[(2R,3R,4S,5R,6R)-5-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]butanoyl]oxy-6-(acetyloxymethyl)-3-hydroxy-4-[(4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-[(2S)-2-methylbutanoyl]oxyethyl]oxan-2-yl]oxyoxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohexene-1-carboxylic acid
| Internal ID | cc2204d4-e5e2-4f35-ae50-8a59ce40f426 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | (5S)-5-[(2R,3R,4S,5R,6R)-5-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]butanoyl]oxy-6-(acetyloxymethyl)-3-hydroxy-4-[(4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-[(2S)-2-methylbutanoyl]oxyethyl]oxan-2-yl]oxyoxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohexene-1-carboxylic acid |
| SMILES (Canonical) | CCC(C)C(=O)OC(C)C1(C(OC(CC1OC)OC2C(C(OC(C2OC(=O)C(C(C)SCC(C(=O)O)NC(=O)C)NC(=S)SCC(C(=O)O)NC(=O)C)COC(=O)C)C3(CC(=O)C(=C(C3=O)C(=O)O)N)O)O)C)O |
| SMILES (Isomeric) | CC[C@H](C)C(=O)O[C@@H](C)[C@]1([C@@H](OC(C[C@@H]1OC)O[C@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)C(C(C)SC[C@@H](C(=O)O)NC(=O)C)NC(=S)SC[C@@H](C(=O)O)NC(=O)C)COC(=O)C)[C@]3(CC(=O)C(=C(C3=O)C(=O)O)N)O)O)C)O |
| InChI | InChI=1S/C44H64N4O23S3/c1-10-16(2)40(61)68-19(5)44(64)18(4)67-28(11-27(44)65-9)70-34-32(53)36(43(63)12-25(52)30(45)29(35(43)54)39(59)60)69-26(13-66-22(8)51)33(34)71-41(62)31(17(3)73-14-23(37(55)56)46-20(6)49)48-42(72)74-15-24(38(57)58)47-21(7)50/h16-19,23-24,26-28,31-34,36,53,63-64H,10-15,45H2,1-9H3,(H,46,49)(H,47,50)(H,48,72)(H,55,56)(H,57,58)(H,59,60)/t16-,17?,18-,19-,23-,24-,26+,27-,28?,31?,32+,33+,34-,36+,43+,44-/m0/s1 |
| InChI Key | UZGZVADYRITDOQ-OWVLXQSESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H64N4O23S3 |
| Molecular Weight | 1113.20 g/mol |
| Exact Mass | 1112.31234782 g/mol |
| Topological Polar Surface Area (TPSA) | 502.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of (5S)-5-[(2R,3R,4S,5R,6R)-5-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]butanoyl]oxy-6-(acetyloxymethyl)-3-hydroxy-4-[(4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-[(2S)-2-methylbutanoyl]oxyethyl]oxan-2-yl]oxyoxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohexene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6d4aed70-872b-11ee-a6aa-5115e4cf6b7b.jpg "2D Structure of (5S)-5-[(2R,3R,4S,5R,6R)-5-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]butanoyl]oxy-6-(acetyloxymethyl)-3-hydroxy-4-[(4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-[(2S)-2-methylbutanoyl]oxyethyl]oxan-2-yl]oxyoxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohexene-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 | 99.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.34% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.84% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.84% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.53% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.05% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.30% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.92% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.08% | 96.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 93.55% | 89.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.51% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.95% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.65% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.38% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.19% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.35% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.34% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.93% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.35% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.22% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.70% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.99% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.95% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.62% | 92.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.38% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.56% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 83.15% | 97.50% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.13% | 96.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.90% | 93.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 82.11% | 97.06% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.86% | 93.04% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.66% | 83.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.36% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 3034031 |
| LOTUS | LTS0046928 |
| wikiData | Q27268305 |