(2Z,4S,5S)-2-[3-[[(3S)-3-acetamido-6-[[(3S)-3-amino-6-[[(3S)-3,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamoyloxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]imino-5-[(1R)-2-amino-1-hydroxy-ethyl]imidazolidine-4-carboxylic acid
| Internal ID | 230ef3e8-51a6-4ac3-917c-d8b5b685fba1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines |
| IUPAC Name | (4S,5S)-2-[[3-[[(3S)-3-acetamido-6-[[(3S)-3-amino-6-[[(3S)-3,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamoyloxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-[(1R)-2-amino-1-hydroxyethyl]-4,5-dihydro-1H-imidazole-4-carboxylic acid |
| SMILES (Canonical) | CC(=O)NC(CCCNC(=O)CC(CCCNC(=O)CC(CCCN)N)N)CC(=O)NC1C(C(C(OC1NC2=NC(C(N2)C(CN)O)C(=O)O)CO)OC(=O)N)O |
| SMILES (Isomeric) | CC(=O)N[C@@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCCN)N)N)CC(=O)NC1C(C(C(OC1NC2=N[C@@H]([C@H](N2)[C@@H](CN)O)C(=O)O)CO)OC(=O)N)O |
| InChI | InChI=1S/C33H62N12O12/c1-16(47)41-19(7-4-10-40-23(50)12-18(37)6-3-9-39-22(49)11-17(36)5-2-8-34)13-24(51)42-27-28(52)29(57-32(38)55)21(15-46)56-30(27)45-33-43-25(20(48)14-35)26(44-33)31(53)54/h17-21,25-30,46,48,52H,2-15,34-37H2,1H3,(H2,38,55)(H,39,49)(H,40,50)(H,41,47)(H,42,51)(H,53,54)(H2,43,44,45)/t17-,18-,19-,20+,21?,25+,26-,27?,28?,29?,30?/m0/s1 |
| InChI Key | JAVLRUXTMWRPQN-QWQNCUSASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H62N12O12 |
| Molecular Weight | 818.90 g/mol |
| Exact Mass | 818.46101546 g/mol |
| Topological Polar Surface Area (TPSA) | 416.00 Ų |
| XlogP | -10.30 |
| There are no found synonyms. |
![2D Structure of (2Z,4S,5S)-2-[3-[[(3S)-3-acetamido-6-[[(3S)-3-amino-6-[[(3S)-3,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamoyloxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]imino-5-[(1R)-2-amino-1-hydroxy-ethyl]imidazolidine-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ec437db0-86a0-11ee-bde6-3b94f807aa4f.jpg "2D Structure of (2Z,4S,5S)-2-[3-[[(3S)-3-acetamido-6-[[(3S)-3-amino-6-[[(3S)-3,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamoyloxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]imino-5-[(1R)-2-amino-1-hydroxy-ethyl]imidazolidine-4-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.90% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.49% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.59% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.34% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.46% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.15% | 94.45% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 94.13% | 98.05% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.95% | 96.21% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 92.02% | 96.28% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.07% | 97.21% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 90.90% | 85.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.31% | 89.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.84% | 96.90% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.43% | 100.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 88.25% | 82.86% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.23% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.93% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.91% | 94.73% |
| CHEMBL3776 | Q14790 | Caspase-8 | 86.72% | 97.06% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.71% | 97.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.20% | 98.33% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.25% | 93.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.52% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.38% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.17% | 95.50% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.06% | 90.20% |
| CHEMBL5028 | O14672 | ADAM10 | 82.98% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.48% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.36% | 100.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.19% | 92.32% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.13% | 93.18% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.76% | 96.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.50% | 95.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.53% | 97.29% |
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 | 71597150 |
| LOTUS | LTS0183290 |
| wikiData | Q105124095 |