[1-[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-Acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]pyrrolidin-2-yl]methyl acetate
| Internal ID | 9529a8a0-8fe9-4ed4-ab0c-9056117c3b57 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | [1-[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]pyrrolidin-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H82N10O12/c1-20-26(4)32(50-37(64)42(8,9)53-34(61)31(25(2)3)49-38(65)44(12,13)55-39(66)45(14,15)51-28(6)58)35(62)54-46(16,17)40(67)56-43(10,11)36(63)48-27(5)33(60)52-47(18,19)41(68)57-23-21-22-30(57)24-69-29(7)59/h25-27,30-32H,20-24H2,1-19H3,(H,48,63)(H,49,65)(H,50,64)(H,51,58)(H,52,60)(H,53,61)(H,54,62)(H,55,66)(H,56,67) |
| InChI Key | KCNVGXNTEXQPAC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H82N10O12 |
| Molecular Weight | 979.20 g/mol |
| Exact Mass | 978.61136809 g/mol |
| Topological Polar Surface Area (TPSA) | 309.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of [1-[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-Acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]pyrrolidin-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ac-aib-aib-dl-val-aib-dl-xiile-aib-aib-dl-ala-aib-unk.jpg "2D Structure of [1-[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-Acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]pyrrolidin-2-yl]methyl acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.44% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.65% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.20% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.46% | 96.61% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.79% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.01% | 91.19% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.90% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.24% | 93.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.09% | 96.38% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 91.47% | 94.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.85% | 94.66% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.19% | 93.04% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.03% | 96.77% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 89.93% | 90.65% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.62% | 95.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.54% | 96.95% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 89.08% | 96.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.56% | 94.45% |
| CHEMBL3691 | Q13822 | Autotaxin | 87.93% | 96.39% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 87.71% | 95.52% |
| CHEMBL240 | Q12809 | HERG | 87.65% | 89.76% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.48% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.30% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.95% | 94.33% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.49% | 93.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.48% | 96.47% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.82% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.55% | 97.50% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.55% | 99.18% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.08% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.98% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.73% | 98.75% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 83.47% | 98.24% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.16% | 89.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.05% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.92% | 90.93% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 82.62% | 97.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.28% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.00% | 97.14% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 81.72% | 93.33% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 80.76% | 97.86% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.63% | 95.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.53% | 96.90% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.45% | 85.14% |
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 | 78128498 |
| LOTUS | LTS0171808 |
| wikiData | Q104170148 |