[(2S)-2-amino-3-[[(2S)-1-[[(2R)-5-[formyl(hydroxy)amino]-1-[[3-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-3-oxopropyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl] 2-hydroxybenzoate
| Internal ID | 57d60e22-21cb-4d4b-87a3-6bd20eec8e57 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | [(2S)-2-amino-3-[[(2S)-1-[[(2R)-5-[formyl(hydroxy)amino]-1-[[3-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-3-oxopropyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl] 2-hydroxybenzoate |
| SMILES (Canonical) | C1CC(C(=O)N(C1)O)NC(=O)CCNC(=O)C(CCCN(C=O)O)NC(=O)C(CO)NC(=O)C(COC(=O)C2=CC=CC=C2O)N |
| SMILES (Isomeric) | C1C[C@H](C(=O)N(C1)O)NC(=O)CCNC(=O)[C@@H](CCCN(C=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](COC(=O)C2=CC=CC=C2O)N |
| InChI | InChI=1S/C27H39N7O12/c28-17(14-46-27(43)16-5-1-2-8-21(16)37)23(39)32-20(13-35)25(41)31-18(6-3-11-33(44)15-36)24(40)29-10-9-22(38)30-19-7-4-12-34(45)26(19)42/h1-2,5,8,15,17-20,35,37,44-45H,3-4,6-7,9-14,28H2,(H,29,40)(H,30,38)(H,31,41)(H,32,39)/t17-,18+,19+,20-/m0/s1 |
| InChI Key | YZKYHBAHMJNMBL-NMLBUPMWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H39N7O12 |
| Molecular Weight | 653.60 g/mol |
| Exact Mass | 653.26566970 g/mol |
| Topological Polar Surface Area (TPSA) | 290.00 Ų |
| XlogP | -3.00 |
| There are no found synonyms. |
![2D Structure of [(2S)-2-amino-3-[[(2S)-1-[[(2R)-5-[formyl(hydroxy)amino]-1-[[3-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-3-oxopropyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl] 2-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/e2978180-866e-11ee-aaf1-8d1da94e35e2.jpg "2D Structure of [(2S)-2-amino-3-[[(2S)-1-[[(2R)-5-[formyl(hydroxy)amino]-1-[[3-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-3-oxopropyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl] 2-hydroxybenzoate")
| 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 | 99.75% | 98.95% |
| CHEMBL204 | P00734 | Thrombin | 98.06% | 96.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.70% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.99% | 91.11% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.08% | 98.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.52% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.85% | 82.69% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.48% | 90.08% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.14% | 95.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.51% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.22% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.85% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.81% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.18% | 93.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.13% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.71% | 99.23% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 88.62% | 96.67% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.98% | 93.10% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.88% | 95.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.87% | 98.05% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 86.54% | 89.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.79% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.76% | 97.50% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 85.10% | 82.86% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.31% | 97.14% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.19% | 96.25% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 82.67% | 96.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.25% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.92% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.64% | 96.90% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.40% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.03% | 93.03% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 80.68% | 83.14% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.22% | 91.81% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.10% | 100.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 80.08% | 96.67% |
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 | 137657199 |
| LOTUS | LTS0074310 |
| wikiData | Q105369301 |