(2S)-4-[2,6-dibromo-4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]phenoxy]-2-(dimethylamino)butanoic acid
| Internal ID | 76401f1d-e880-4fa5-a67a-afab8d880e59 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids |
| IUPAC Name | (2S)-4-[2,6-dibromo-4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]phenoxy]-2-(dimethylamino)butanoic acid |
| SMILES (Canonical) | CN(C)C(CCOC1=C(C=C(C=C1Br)CCNC(=O)C2=NOC3(C2)C=C(C(=C(C3O)Br)OC)Br)Br)C(=O)O |
| SMILES (Isomeric) | CN(C)[C@@H](CCOC1=C(C=C(C=C1Br)CCNC(=O)C2=NO[C@@]3(C2)C=C(C(=C([C@@H]3O)Br)OC)Br)Br)C(=O)O |
| InChI | InChI=1S/C24H27Br4N3O7/c1-31(2)17(23(34)35)5-7-37-19-13(25)8-12(9-14(19)26)4-6-29-22(33)16-11-24(38-30-16)10-15(27)20(36-3)18(28)21(24)32/h8-10,17,21,32H,4-7,11H2,1-3H3,(H,29,33)(H,34,35)/t17-,21-,24+/m0/s1 |
| InChI Key | FCYHAFMTFFFJTM-CODAWKSHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H27Br4N3O7 |
| Molecular Weight | 789.10 g/mol |
| Exact Mass | 788.85415 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of (2S)-4-[2,6-dibromo-4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]phenoxy]-2-(dimethylamino)butanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5f886350-855a-11ee-b4c7-d3b1fd7cf144.jpg "2D Structure of (2S)-4-[2,6-dibromo-4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]phenoxy]-2-(dimethylamino)butanoic 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.82% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.53% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.08% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.46% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.40% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.36% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.63% | 94.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 91.38% | 89.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.97% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.67% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.64% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.14% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.34% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.37% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.36% | 95.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.21% | 89.34% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.76% | 96.90% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 82.06% | 95.71% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.78% | 95.34% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.31% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.23% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.22% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.93% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.34% | 91.19% |
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.
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| There are no matching plants. |
| PubChem | 100978262 |
| LOTUS | LTS0137476 |
| wikiData | Q104993436 |