Adouetine Y
| Internal ID | 58dc7bc9-deed-49a5-9b4f-f2d76f67d906 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-N-[(3R,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-phenylpropanamide |
| SMILES (Canonical) | CCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C(CC3=CC=CC=C3)N(C)C)C4=CC=CC=C4 |
| SMILES (Isomeric) | CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CC=CC=C3)N(C)C)C4=CC=CC=C4 |
| InChI | InChI=1S/C34H40N4O4/c1-5-23(2)29-33(40)35-21-20-24-16-18-27(19-17-24)42-31(26-14-10-7-11-15-26)30(34(41)36-29)37-32(39)28(38(3)4)22-25-12-8-6-9-13-25/h6-21,23,28-31H,5,22H2,1-4H3,(H,35,40)(H,36,41)(H,37,39)/b21-20-/t23-,28-,29-,30-,31+/m0/s1 |
| InChI Key | GVFKEVFAPIUOAI-ONQAJXPKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H40N4O4 |
| Molecular Weight | 568.70 g/mol |
| Exact Mass | 568.30495577 g/mol |
| Topological Polar Surface Area (TPSA) | 99.80 Ų |
| XlogP | 5.40 |
| 19542-38-2 |
| C09994 |
| (2S)-N-[(3R,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-phenylpropanamide |
| AC1NQYNV |
| CHEBI:2493 |
| DTXSID20415137 |
| Q27105687 |
| (2S)-2-(dimethylamino)-N-[(2Z,6S,9S,10R)-6-[(1S)-1-methylpropyl]-5,8-dioxo-10-phenyl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-3-phenyl-propanamide |
| 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 | 99.50% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.42% | 90.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.50% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.06% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.86% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.69% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.59% | 99.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.47% | 93.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.82% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.88% | 94.73% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.85% | 90.08% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 83.64% | 95.93% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.64% | 97.64% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.57% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.53% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.41% | 97.09% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.41% | 96.37% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.79% | 93.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.28% | 98.59% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.27% | 85.11% |
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.
| Discaria americana |
| Melochia corchorifolia |
| PubChem | 5281578 |
| LOTUS | LTS0137313 |
| wikiData | Q27105687 |