2-Amino-5-[[1-(carboxymethylamino)-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
| Internal ID | ad11a8cf-d008-4b12-9404-d0a3fc9f4810 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-amino-5-[[1-(carboxymethylamino)-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C=CCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C=CCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N |
| InChI | InChI=1S/C21H29N3O9S/c1-32-15-8-12(9-16(33-2)19(15)28)4-3-7-34-11-14(20(29)23-10-18(26)27)24-17(25)6-5-13(22)21(30)31/h3-4,8-9,13-14,28H,5-7,10-11,22H2,1-2H3,(H,23,29)(H,24,25)(H,26,27)(H,30,31) |
| InChI Key | HLZFIHFPAUUHBI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H29N3O9S |
| Molecular Weight | 499.50 g/mol |
| Exact Mass | 499.16245068 g/mol |
| Topological Polar Surface Area (TPSA) | 223.00 Ų |
| XlogP | -2.40 |
| There are no found synonyms. |
![2D Structure of 2-Amino-5-[[1-(carboxymethylamino)-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/204724c0-8653-11ee-bd25-df353ca2fa6e.jpg "2D Structure of 2-Amino-5-[[1-(carboxymethylamino)-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic 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 | 98.49% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.00% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.87% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.74% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.49% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.77% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.58% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.05% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.50% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.32% | 94.45% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 91.12% | 92.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.09% | 90.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.02% | 89.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.56% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.51% | 91.19% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.44% | 99.35% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.03% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.97% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.41% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.93% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.07% | 86.33% |
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.
| Ananas comosus |
| PubChem | 53884228 |
| LOTUS | LTS0072814 |
| wikiData | Q105030409 |