(2S,3S)-3-[[(2S)-1-[4-Aminobutyl(3-aminopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
| Internal ID | cf1b5967-58e8-4b8b-ba93-1450b4fb7b59 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives |
| IUPAC Name | (2S,3S)-3-[[(2S)-1-[4-aminobutyl(3-aminopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid |
| SMILES (Canonical) | C1=CC(=CC=C1CC(C(=O)N(CCCCN)CCCN)NC(=O)C2C(O2)C(=O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C[C@@H](C(=O)N(CCCCN)CCCN)NC(=O)[C@@H]2[C@H](O2)C(=O)O)O |
| InChI | InChI=1S/C20H30N4O6/c21-8-1-2-10-24(11-3-9-22)19(27)15(12-13-4-6-14(25)7-5-13)23-18(26)16-17(30-16)20(28)29/h4-7,15-17,25H,1-3,8-12,21-22H2,(H,23,26)(H,28,29)/t15-,16-,17-/m0/s1 |
| InChI Key | GRBXFTOUISIXRP-ULQDDVLXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30N4O6 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.21653469 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | -3.10 |
| (2S,3S)-3-[[(2S)-1-[4-Aminobutyl(3-aminopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid |
![2D Structure of (2S,3S)-3-[[(2S)-1-[4-Aminobutyl(3-aminopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/91021320-86d7-11ee-9818-8394eefec437.jpg "2D Structure of (2S,3S)-3-[[(2S)-1-[4-Aminobutyl(3-aminopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.59% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.93% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.91% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.30% | 91.11% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.23% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.48% | 91.71% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 91.99% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.87% | 96.09% |
| CHEMBL3891 | P07384 | Calpain 1 | 90.34% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.77% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.60% | 95.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 86.88% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.54% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.37% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.01% | 90.71% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.63% | 85.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.13% | 95.50% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.02% | 93.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.89% | 94.73% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 84.53% | 82.86% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.06% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.57% | 89.67% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.88% | 96.95% |
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 | 10622134 |
| LOTUS | LTS0206208 |
| wikiData | Q105015719 |