N-[1-(10-butan-2-yl-16-methoxy-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)-3-phenylpropanamide
| Internal ID | 3a95ff05-0e92-4d5f-a5fa-f973f0d83c65 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | N-[1-(10-butan-2-yl-16-methoxy-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)-3-phenylpropanamide |
| 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(CC5=CC=CC=C5)N(C)C)OC |
| SMILES (Isomeric) | CCC(C)C1C(=O)NC=CC2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N(C)C)OC |
| InChI | InChI=1S/C40H49N5O6/c1-6-26(2)35-38(47)41-21-19-29-25-30(17-18-33(29)50-5)51-34-20-22-45(36(34)39(48)43-35)40(49)31(23-27-13-9-7-10-14-27)42-37(46)32(44(3)4)24-28-15-11-8-12-16-28/h7-19,21,25-26,31-32,34-36H,6,20,22-24H2,1-5H3,(H,41,47)(H,42,46)(H,43,48) |
| InChI Key | YDFMRHVTUVJMHS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H49N5O6 |
| Molecular Weight | 695.80 g/mol |
| Exact Mass | 695.36828430 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of N-[1-(10-butan-2-yl-16-methoxy-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)-3-phenylpropanamide](https://plantaedb.com/storage/docs/compounds/2023/11/a6c98710-85b3-11ee-9a4a-cffd23a34125.jpg "2D Structure of N-[1-(10-butan-2-yl-16-methoxy-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)-3-phenylpropanamide")
| 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 | 99.64% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.58% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.08% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 96.41% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.37% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.55% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.16% | 99.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.08% | 97.64% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.80% | 90.20% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.45% | 93.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 91.56% | 98.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.81% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.31% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.91% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.35% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.34% | 86.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.83% | 94.45% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.99% | 89.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.97% | 98.75% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.18% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.41% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.21% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.14% | 90.71% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.68% | 94.66% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.42% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.24% | 93.67% |
| CHEMBL209 | P07477 | Trypsin I | 82.03% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.37% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 80.68% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.55% | 93.03% |
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 jujuba |
| PubChem | 163073449 |
| LOTUS | LTS0228451 |
| wikiData | Q105346705 |