3-[[4-[(2-amino-3-hydroxybutanoyl)amino]-2-[[2-[[5-(carbamoylamino)-2-(dec-2-enoylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-N'-(4-amino-1-hydroxy-4-oxobutan-2-yl)-2-hydroxybutanediamide
| Internal ID | 6a06fc2f-d746-4656-92dc-d453f249d838 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 3-[[4-[(2-amino-3-hydroxybutanoyl)amino]-2-[[2-[[5-(carbamoylamino)-2-(dec-2-enoylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-N'-(4-amino-1-hydroxy-4-oxobutan-2-yl)-2-hydroxybutanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H63N11O13/c1-3-4-5-6-7-8-9-12-25(51)43-21(11-10-14-41-35(39)59)30(54)45-23(18-48)32(56)44-22(13-15-40-33(57)26(37)19(2)49)31(55)46-27(28(52)29(38)53)34(58)42-20(17-47)16-24(36)50/h9,12,19-23,26-28,47-49,52H,3-8,10-11,13-18,37H2,1-2H3,(H2,36,50)(H2,38,53)(H,40,57)(H,42,58)(H,43,51)(H,44,56)(H,45,54)(H,46,55)(H3,39,41,59) |
| InChI Key | ZLBAXRLUOZVNFP-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C35H63N11O13 |
| Molecular Weight | 845.90 g/mol |
| Exact Mass | 845.46068111 g/mol |
| Topological Polar Surface Area (TPSA) | 423.00 Ų |
| XlogP | -5.10 |
| There are no found synonyms. |
![2D Structure of 3-[[4-[(2-amino-3-hydroxybutanoyl)amino]-2-[[2-[[5-(carbamoylamino)-2-(dec-2-enoylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-N'-(4-amino-1-hydroxy-4-oxobutan-2-yl)-2-hydroxybutanediamide](https://plantaedb.com/storage/docs/compounds/2023/11/unk-dl-cit-dl-ser-dl-dab1-dl-asn3-oh-dl-asn-olh-dl-xithr-1.jpg "2D Structure of 3-[[4-[(2-amino-3-hydroxybutanoyl)amino]-2-[[2-[[5-(carbamoylamino)-2-(dec-2-enoylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-N'-(4-amino-1-hydroxy-4-oxobutan-2-yl)-2-hydroxybutanediamide")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.46% | 98.95% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 98.58% | 91.81% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.37% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.53% | 97.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.22% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.90% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.74% | 98.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.54% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.46% | 97.21% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.34% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 94.28% | 95.71% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.86% | 97.23% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 93.72% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.28% | 96.95% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 92.94% | 98.05% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.55% | 92.86% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 92.28% | 92.29% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 91.69% | 98.94% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.09% | 89.34% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.53% | 87.45% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 90.34% | 95.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.28% | 90.20% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.77% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.65% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.32% | 96.90% |
| CHEMBL3776 | Q14790 | Caspase-8 | 89.29% | 97.06% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.94% | 92.08% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 88.78% | 86.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.35% | 94.45% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 87.33% | 98.33% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.75% | 99.35% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.09% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.96% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.18% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.55% | 94.33% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 84.00% | 90.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.96% | 93.00% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 83.79% | 85.40% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 83.59% | 94.55% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.86% | 94.73% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.50% | 97.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.14% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.13% | 90.08% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.91% | 96.25% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 81.36% | 98.57% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.82% | 89.63% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.51% | 97.50% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 80.49% | 98.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.19% | 99.23% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.13% | 92.88% |
| CHEMBL1795117 | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 80.13% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.08% | 95.50% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163003622 |
| LOTUS | LTS0072896 |
| wikiData | Q104202508 |