2-[[1-[[(2R,3R)-3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
| Internal ID | a118d642-0cb4-4815-a15c-705b31760c76 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[1-[[(2R,3R)-3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | CC(C(C(=O)NC=C1CC(C(O1)N2C=CC(=O)NC2=O)O)NC(=O)C(CCSC)NC(=O)NC(CC3=CC(=CC=C3)O)C(=O)O)N(C)C(=O)C(CC4=CC(=CC=C4)O)N |
| SMILES (Isomeric) | C[C@H]([C@H](C(=O)N/C=C\1/C[C@@H]([C@H](O1)N2C=CC(=O)NC2=O)O)NC(=O)C(CCSC)NC(=O)NC(CC3=CC(=CC=C3)O)C(=O)O)N(C)C(=O)C(CC4=CC(=CC=C4)O)N |
| InChI | InChI=1S/C38H48N8O12S/c1-20(45(2)34(53)26(39)16-21-6-4-8-23(47)14-21)31(33(52)40-19-25-18-29(49)35(58-25)46-12-10-30(50)43-38(46)57)44-32(51)27(11-13-59-3)41-37(56)42-28(36(54)55)17-22-7-5-9-24(48)15-22/h4-10,12,14-15,19-20,26-29,31,35,47-49H,11,13,16-18,39H2,1-3H3,(H,40,52)(H,44,51)(H,54,55)(H2,41,42,56)(H,43,50,57)/b25-19-/t20-,26?,27?,28?,29+,31-,35+/m1/s1 |
| InChI Key | LLINEOOFHRQODR-VQPBMNGXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H48N8O12S |
| Molecular Weight | 840.90 g/mol |
| Exact Mass | 840.31124017 g/mol |
| Topological Polar Surface Area (TPSA) | 328.00 Ų |
| XlogP | -2.60 |
| There are no found synonyms. |
![2D Structure of 2-[[1-[[(2R,3R)-3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9da6a920-8566-11ee-950f-235c901a40e0.jpg "2D Structure of 2-[[1-[[(2R,3R)-3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic 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 |
|---|---|---|---|---|
| CHEMBL236 | P41143 | Delta opioid receptor | 99.85% | 99.35% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.84% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.43% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.35% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.94% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.92% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.31% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.99% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.42% | 99.17% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.87% | 97.93% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.50% | 93.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.03% | 97.14% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 91.95% | 98.33% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 91.05% | 92.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.86% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.82% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.40% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.72% | 95.58% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.37% | 95.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.93% | 85.11% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.77% | 88.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.42% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.39% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.97% | 98.59% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.83% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.82% | 89.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.75% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.43% | 93.40% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.40% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.73% | 91.11% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 84.89% | 82.86% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.14% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.34% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.71% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.99% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.81% | 90.20% |
| CHEMBL5028 | O14672 | ADAM10 | 81.50% | 97.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.30% | 97.28% |
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 | 162850570 |
| LOTUS | LTS0124577 |
| wikiData | Q105153521 |