1-(2-acetamido-2-methylpropanoyl)-N-[1-[[1-[[1-[[1-[[1-[2-[[1-[[3-hydroxy-4-[[3-[[1-[[1-[[3-[[1-[[1-[[1-[[1-[[3-(2-hydroxyethylamino)-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
| Internal ID | 02d9ce07-b3d1-48ef-9f72-a3678ed60865 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 1-(2-acetamido-2-methylpropanoyl)-N-[1-[[1-[[1-[[1-[[1-[2-[[1-[[3-hydroxy-4-[[3-[[1-[[1-[[3-[[1-[[1-[[1-[[1-[[3-(2-hydroxyethylamino)-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C91H152N20O22/c1-26-90(24,81(131)95-42-39-66(116)98-59(48-52(5)6)71(121)105-88(20,21)80(130)109-85(14,15)77(127)100-58(47-51(3)4)70(120)93-40-37-64(114)92-43-46-112)106-72(122)60(49-53(7)8)99-65(115)38-41-94-76(126)67(117)84(12,13)103-68(118)54(9)96-75(125)63-36-32-45-111(63)83(133)91(25,27-2)107-73(123)61(50-57-33-29-28-30-34-57)101-78(128)86(16,17)108-79(129)87(18,19)104-69(119)55(10)97-74(124)62-35-31-44-110(62)82(132)89(22,23)102-56(11)113/h28-30,33-34,51-55,58-63,67,112,117H,26-27,31-32,35-50H2,1-25H3,(H,92,114)(H,93,120)(H,94,126)(H,95,131)(H,96,125)(H,97,124)(H,98,116)(H,99,115)(H,100,127)(H,101,128)(H,102,113)(H,103,118)(H,104,119)(H,105,121)(H,106,122)(H,107,123)(H,108,129)(H,109,130) |
| InChI Key | ZIWFEHAHHMAUGF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C91H152N20O22 |
| Molecular Weight | 1878.30 g/mol |
| Exact Mass | 1877.13900656 g/mol |
| Topological Polar Surface Area (TPSA) | 605.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of 1-(2-acetamido-2-methylpropanoyl)-N-[1-[[1-[[1-[[1-[[1-[2-[[1-[[3-hydroxy-4-[[3-[[1-[[1-[[3-[[1-[[1-[[1-[[1-[[3-(2-hydroxyethylamino)-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/211d0ee0-864c-11ee-9664-d58fec79431f.jpg "2D Structure of 1-(2-acetamido-2-methylpropanoyl)-N-[1-[[1-[[1-[[1-[[1-[2-[[1-[[3-hydroxy-4-[[3-[[1-[[1-[[3-[[1-[[1-[[1-[[1-[[3-(2-hydroxyethylamino)-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide")
| 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 | 99.98% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 99.43% | 89.76% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.16% | 98.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.92% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 96.57% | 97.14% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.48% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.55% | 93.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.40% | 97.64% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.14% | 83.82% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.98% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.41% | 97.25% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.02% | 95.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 91.15% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.15% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.77% | 91.19% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 90.64% | 89.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.61% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.47% | 90.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.47% | 100.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 88.34% | 98.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.56% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.36% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.02% | 99.17% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 86.58% | 96.67% |
| CHEMBL5028 | O14672 | ADAM10 | 85.84% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.79% | 96.47% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 85.69% | 95.34% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.68% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.60% | 90.71% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.03% | 90.93% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 84.37% | 97.50% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 84.13% | 96.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.22% | 93.00% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 83.21% | 92.17% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 83.07% | 92.80% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 82.92% | 97.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.36% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.35% | 94.45% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.25% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.57% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.52% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.07% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.58% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.56% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162816538 |
| LOTUS | LTS0192087 |
| wikiData | Q104202447 |