(2S)-N-[(2S)-1-[(7S,10S,13E)-10-butan-2-yl-16-hydroxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-4-methylpentanamide
Internal ID | d80fe683-0647-45ee-9e82-76ecd6c4932c |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
IUPAC Name | (2S)-N-[(2S)-1-[(7S,10S,13E)-10-butan-2-yl-16-hydroxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-4-methylpentanamide |
SMILES (Canonical) | CCC(C)C1C(=O)NC=CC2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC4=CC=CC=C4)NC(=O)C(CC(C)C)N(C)C)O |
SMILES (Isomeric) | CCC(C)[C@H]1C(=O)N/C=C/C2=C(C=CC(=C2)OC3CCN([C@@H]3C(=O)N1)C(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC(C)C)N(C)C)O |
InChI | InChI=1S/C36H49N5O6/c1-7-23(4)31-34(44)37-17-15-25-21-26(13-14-29(25)42)47-30-16-18-41(32(30)35(45)39-31)36(46)27(20-24-11-9-8-10-12-24)38-33(43)28(40(5)6)19-22(2)3/h8-15,17,21-23,27-28,30-32,42H,7,16,18-20H2,1-6H3,(H,37,44)(H,38,43)(H,39,45)/b17-15+/t23?,27-,28-,30?,31-,32-/m0/s1 |
InChI Key | DXPDHISZCSUSCO-DICNHBRTSA-N |
Popularity | 0 references in papers |
Molecular Formula | C36H49N5O6 |
Molecular Weight | 647.80 g/mol |
Exact Mass | 647.36828430 g/mol |
Topological Polar Surface Area (TPSA) | 140.00 Ų |
XlogP | 4.90 |
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 | 99.86% | 98.95% |
CHEMBL3837 | P07711 | Cathepsin L | 99.65% | 96.61% |
CHEMBL220 | P22303 | Acetylcholinesterase | 97.35% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.74% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.13% | 96.09% |
CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.38% | 97.64% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.50% | 95.56% |
CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.24% | 98.33% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.62% | 90.17% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.40% | 97.14% |
CHEMBL4208 | P20618 | Proteasome component C5 | 90.81% | 90.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.63% | 99.17% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.36% | 99.15% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.17% | 90.08% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.15% | 90.71% |
CHEMBL4072 | P07858 | Cathepsin B | 89.47% | 93.67% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.62% | 95.89% |
CHEMBL204 | P00734 | Thrombin | 86.03% | 96.01% |
CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.61% | 85.11% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.58% | 98.05% |
CHEMBL237 | P41145 | Kappa opioid receptor | 85.58% | 98.10% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.54% | 96.47% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.13% | 93.56% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.91% | 85.14% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.88% | 97.09% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.28% | 96.21% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.00% | 93.00% |
CHEMBL1801 | P00747 | Plasminogen | 82.87% | 92.44% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.54% | 95.64% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.40% | 93.03% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.29% | 99.23% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.04% | 95.83% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.02% | 91.19% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.61% | 86.33% |
CHEMBL2327 | P21452 | Neurokinin 2 receptor | 80.41% | 98.89% |
CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.32% | 90.93% |
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.
Ziziphus lotus |
PubChem | 101917047 |
LOTUS | LTS0229232 |
wikiData | Q104991117 |