Aspereline E
| Internal ID | 6724b901-4e10-4cbc-9b75-689563e2c0a0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S,3S)-2-[[2-[[(2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-N-[1-[[1-[[(2S)-3-hydroxy-1-[[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-3-methylpentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H80N10O12/c1-18-25(4)30(48-35(63)40(6,7)51-32(60)29(24(2)3)47-36(64)42(10,11)53-37(65)43(12,13)49-26(5)58)33(61)52-44(14,15)38(66)54-41(8,9)34(62)46-28(23-57)31(59)50-45(16,17)39(67)55-21-19-20-27(55)22-56/h24-25,27-30,56-57H,18-23H2,1-17H3,(H,46,62)(H,47,64)(H,48,63)(H,49,58)(H,50,59)(H,51,60)(H,52,61)(H,53,65)(H,54,66)/t25-,27-,28-,29-,30-/m0/s1 |
| InChI Key | RSDUGRUZONMYBE-BJNPORTCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H80N10O12 |
| Molecular Weight | 953.20 g/mol |
| Exact Mass | 952.59571803 g/mol |
| Topological Polar Surface Area (TPSA) | 323.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
| 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 | 99.00% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.50% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.86% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.15% | 93.67% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.43% | 98.33% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 95.34% | 94.66% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.05% | 96.09% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 94.40% | 96.03% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 92.82% | 96.31% |
| CHEMBL4801 | P29466 | Caspase-1 | 92.46% | 96.85% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.21% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.11% | 91.19% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 92.09% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.67% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.50% | 96.95% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.43% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.79% | 93.04% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 87.33% | 98.94% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 87.07% | 93.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.95% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.85% | 96.47% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.65% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.35% | 97.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.03% | 94.33% |
| CHEMBL3691 | Q13822 | Autotaxin | 85.99% | 96.39% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 85.55% | 98.24% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.37% | 98.46% |
| CHEMBL3468 | P55210 | Caspase-7 | 85.36% | 95.68% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.34% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.43% | 100.00% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 84.20% | 97.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.15% | 91.24% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.97% | 99.18% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.18% | 97.50% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 83.12% | 97.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.11% | 98.75% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.82% | 90.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.91% | 94.45% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 81.69% | 98.57% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.49% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.31% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.11% | 90.71% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.54% | 92.86% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 80.02% | 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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 44178749 |
| LOTUS | LTS0080296 |
| wikiData | Q77573636 |