(2S)-2-amino-3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]propanoic acid
| Internal ID | 2b0767fe-4915-4c3f-b1c5-c31ee99019ec |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives |
| IUPAC Name | (2S)-2-amino-3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]propanoic acid |
| SMILES (Canonical) | COC1=C(C(C2(CC(=NO2)C(=O)NCCCOC3=C(C=C(C=C3Br)CC(C(=O)O)N)Br)C=C1Br)O)Br |
| SMILES (Isomeric) | COC1=C([C@H]([C@@]2(CC(=NO2)C(=O)NCCCOC3=C(C=C(C=C3Br)C[C@@H](C(=O)O)N)Br)C=C1Br)O)Br |
| InChI | InChI=1S/C22H23Br4N3O7/c1-34-18-13(25)8-22(19(30)16(18)26)9-15(29-36-22)20(31)28-3-2-4-35-17-11(23)5-10(6-12(17)24)7-14(27)21(32)33/h5-6,8,14,19,30H,2-4,7,9,27H2,1H3,(H,28,31)(H,32,33)/t14-,19+,22-/m0/s1 |
| InChI Key | RPGUXLHCNCEFRX-BANJIEJESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H23Br4N3O7 |
| Molecular Weight | 761.00 g/mol |
| Exact Mass | 760.82285 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of (2S)-2-amino-3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f8369590-8490-11ee-a6aa-adb7bbb995be.jpg "2D Structure of (2S)-2-amino-3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]propanoic 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 | 99.35% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.12% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.45% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.04% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.59% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.05% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.39% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.23% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.22% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.57% | 97.25% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 90.19% | 92.29% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.63% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.82% | 89.67% |
| CHEMBL3891 | P07384 | Calpain 1 | 86.11% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.99% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.11% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.82% | 97.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.63% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.21% | 93.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.41% | 90.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.22% | 94.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.21% | 96.90% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.11% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.04% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.89% | 96.95% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 81.80% | 90.24% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.29% | 90.24% |
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 | 10372965 |
| LOTUS | LTS0196925 |
| wikiData | Q105242670 |