(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxy-propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(1S,2R)-1-[[2-[[(1S,2R)-1-[[(1S)-2-(carboxymethylamino)-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-5-oxo-pentanoic acid
| Internal ID | 86fc2f65-017d-4422-95f1-060fe75a5c33 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S,3R)-1-[[2-[[(2S,3R)-1-[[(2S)-1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H63N11O18/c1-23(60)40(46(75)51-21-36(64)57-41(24(2)61)47(76)55-32(42(71)52-22-39(69)70)17-26-20-50-29-7-4-3-6-28(26)29)58-43(72)30(13-14-37(65)66)54-45(74)34-8-5-15-59(34)48(77)33(18-38(67)68)56-44(73)31(53-35(63)19-49)16-25-9-11-27(62)12-10-25/h3-4,6-7,9-12,20,23-24,30-34,40-41,50,60-62H,5,8,13-19,21-22,49H2,1-2H3,(H,51,75)(H,52,71)(H,53,63)(H,54,74)(H,55,76)(H,56,73)(H,57,64)(H,58,72)(H,65,66)(H,67,68)(H,69,70)/t23-,24-,30+,31+,32+,33+,34+,40+,41+/m1/s1 |
| InChI Key | YYYJTUAEGPSBSQ-GZCAAYOFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C48H63N11O18 |
| Molecular Weight | 1082.10 g/mol |
| Exact Mass | 1081.43525420 g/mol |
| Topological Polar Surface Area (TPSA) | 468.00 Ų |
| XlogP | -6.20 |
| There are no found synonyms. |
![2D Structure of (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxy-propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(1S,2R)-1-[[2-[[(1S,2R)-1-[[(1S)-2-(carboxymethylamino)-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-5-oxo-pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/36a41d10-867b-11ee-94a5-33579de7e864.jpg "2D Structure of (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxy-propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(1S,2R)-1-[[2-[[(1S,2R)-1-[[(1S)-2-(carboxymethylamino)-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-5-oxo-pentanoic 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.95% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.42% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 98.88% | 90.20% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 98.54% | 97.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.34% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.16% | 89.63% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.12% | 97.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.07% | 98.33% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 97.86% | 93.10% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.83% | 97.64% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.88% | 100.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 96.19% | 96.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.12% | 94.45% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 95.66% | 96.67% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 95.65% | 98.89% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.88% | 88.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.73% | 95.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 94.72% | 82.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.59% | 90.08% |
| CHEMBL3837 | P07711 | Cathepsin L | 94.51% | 96.61% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 94.51% | 96.28% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.64% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.10% | 90.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.07% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.80% | 91.19% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 92.64% | 88.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.38% | 99.17% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 92.35% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.16% | 82.69% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.09% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 90.99% | 95.38% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.79% | 94.62% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 90.73% | 96.67% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.18% | 94.66% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.09% | 99.15% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 89.60% | 98.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.26% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.10% | 96.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.73% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.25% | 95.89% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 88.18% | 82.86% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.11% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.04% | 97.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.04% | 95.50% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 87.63% | 92.22% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 87.44% | 82.50% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 86.12% | 98.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.63% | 93.99% |
| CHEMBL2319 | P06870 | Kallikrein 1 | 85.23% | 90.95% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 84.99% | 88.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.20% | 89.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.13% | 99.35% |
| CHEMBL4801 | P29466 | Caspase-1 | 83.03% | 96.85% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 82.79% | 89.33% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 82.64% | 96.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.41% | 90.17% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 81.82% | 95.52% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 81.79% | 99.52% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.54% | 97.64% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.14% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.97% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.66% | 96.47% |
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.
| Trigonella foenum-graecum |
| PubChem | 4369319 |
| LOTUS | LTS0004249 |
| wikiData | Q105369018 |