(2S)-2-[[(3S)-3,4-bis(diaminomethylideneamino)butanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid
| Internal ID | a5f4eb7d-9831-4fcd-aa76-85e53fe56542 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S)-2-[[(3S)-3,4-bis(diaminomethylideneamino)butanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid |
| SMILES (Canonical) | C1=CC(=C(C=C1CC(C(=O)O)NC(=O)CC(CN=C(N)N)N=C(N)N)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C[C@@H](C(=O)O)NC(=O)C[C@@H](CN=C(N)N)N=C(N)N)O)O |
| InChI | InChI=1S/C15H23N7O5/c16-14(17)20-6-8(21-15(18)19)5-12(25)22-9(13(26)27)3-7-1-2-10(23)11(24)4-7/h1-2,4,8-9,23-24H,3,5-6H2,(H,22,25)(H,26,27)(H4,16,17,20)(H4,18,19,21)/t8-,9-/m0/s1 |
| InChI Key | RLNWXLRRKGMRGE-IUCAKERBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H23N7O5 |
| Molecular Weight | 381.39 g/mol |
| Exact Mass | 381.17606686 g/mol |
| Topological Polar Surface Area (TPSA) | 236.00 Ų |
| XlogP | -2.70 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[[(3S)-3,4-bis(diaminomethylideneamino)butanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-3s-34-bisdiaminomethylideneaminobutanoylamino-3-34-dihydroxyphenylpropanoic-acid.jpg "2D Structure of (2S)-2-[[(3S)-3,4-bis(diaminomethylideneamino)butanoyl]amino]-3-(3,4-dihydroxyphenyl)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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.37% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.75% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.39% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.15% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.03% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.82% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.41% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.00% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.53% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.16% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.64% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.83% | 90.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.18% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.14% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.03% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.50% | 97.21% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.46% | 82.86% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.32% | 100.00% |
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.
| Micromeles japonica |
| PubChem | 162966966 |
| LOTUS | LTS0080497 |
| wikiData | Q105240390 |