[3-Amino-4-[3-[(2,3-dihydroxybenzoyl)amino]propylamino]-4-oxobutan-2-yl] 2,3-dihydroxybenzoate
| Internal ID | 0060a3fb-0f54-44d5-a2a4-e22ca5eab4d6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides |
| IUPAC Name | [3-amino-4-[3-[(2,3-dihydroxybenzoyl)amino]propylamino]-4-oxobutan-2-yl] 2,3-dihydroxybenzoate |
| SMILES (Canonical) | CC(C(C(=O)NCCCNC(=O)C1=C(C(=CC=C1)O)O)N)OC(=O)C2=C(C(=CC=C2)O)O |
| SMILES (Isomeric) | CC(C(C(=O)NCCCNC(=O)C1=C(C(=CC=C1)O)O)N)OC(=O)C2=C(C(=CC=C2)O)O |
| InChI | InChI=1S/C21H25N3O8/c1-11(32-21(31)13-6-3-8-15(26)18(13)28)16(22)20(30)24-10-4-9-23-19(29)12-5-2-7-14(25)17(12)27/h2-3,5-8,11,16,25-28H,4,9-10,22H2,1H3,(H,23,29)(H,24,30) |
| InChI Key | XMOBHOCBJPHBKD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H25N3O8 |
| Molecular Weight | 447.40 g/mol |
| Exact Mass | 447.16416476 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [3-Amino-4-[3-[(2,3-dihydroxybenzoyl)amino]propylamino]-4-oxobutan-2-yl] 2,3-dihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/3-amino-4-3-23-dihydroxybenzoylaminopropylamino-4-oxobutan-2-yl-23-dihydroxybenzoate.jpg "2D Structure of [3-Amino-4-[3-[(2,3-dihydroxybenzoyl)amino]propylamino]-4-oxobutan-2-yl] 2,3-dihydroxybenzoate")
| 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 | 99.28% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.09% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.70% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.59% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.36% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.58% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.67% | 100.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.14% | 83.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.12% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.54% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.48% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.53% | 95.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.58% | 95.50% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.28% | 90.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.45% | 90.71% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.36% | 93.04% |
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 | 124111081 |
| LOTUS | LTS0083873 |
| wikiData | Q104201140 |