2-[[3-hydroxy-4-[[2-[4-(4-hydroxyphenyl)butanoylamino]-5-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]pentanoyl]amino]-5-phenylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
| Internal ID | 17dac1e1-627f-4ee1-84ad-971feef9591e |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-[[3-hydroxy-4-[[2-[4-(4-hydroxyphenyl)butanoylamino]-5-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]pentanoyl]amino]-5-phenylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | CC(=CCN=C(N)NCCCC(C(=O)NC(CC1=CC=CC=C1)C(CC(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)O)NC(=O)CCCC3=CC=C(C=C3)O)C |
| SMILES (Isomeric) | CC(=CCN=C(N)NCCCC(C(=O)NC(CC1=CC=CC=C1)C(CC(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)O)NC(=O)CCCC3=CC=C(C=C3)O)C |
| InChI | InChI=1S/C41H54N6O8/c1-27(2)21-23-44-41(42)43-22-7-11-33(45-37(51)12-6-10-28-13-17-31(48)18-14-28)39(53)47-34(24-29-8-4-3-5-9-29)36(50)26-38(52)46-35(40(54)55)25-30-15-19-32(49)20-16-30/h3-5,8-9,13-21,33-36,48-50H,6-7,10-12,22-26H2,1-2H3,(H,45,51)(H,46,52)(H,47,53)(H,54,55)(H3,42,43,44) |
| InChI Key | QNUNSWNHYZFQQQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H54N6O8 |
| Molecular Weight | 758.90 g/mol |
| Exact Mass | 758.40031270 g/mol |
| Topological Polar Surface Area (TPSA) | 236.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of 2-[[3-hydroxy-4-[[2-[4-(4-hydroxyphenyl)butanoylamino]-5-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]pentanoyl]amino]-5-phenylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/03bd0dd0-858a-11ee-8662-cfbae18afcba.jpg "2D Structure of 2-[[3-hydroxy-4-[[2-[4-(4-hydroxyphenyl)butanoylamino]-5-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]pentanoyl]amino]-5-phenylpentanoyl]amino]-3-(4-hydroxyphenyl)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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.96% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.40% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.12% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 98.97% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.86% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.14% | 95.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.02% | 100.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 92.83% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.34% | 98.75% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 91.62% | 96.67% |
| CHEMBL236 | P41143 | Delta opioid receptor | 91.36% | 99.35% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.34% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.29% | 95.89% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 91.12% | 97.23% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.85% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.81% | 95.58% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.60% | 97.21% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.67% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.64% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.17% | 90.17% |
| CHEMBL3891 | P07384 | Calpain 1 | 88.81% | 93.04% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 88.27% | 85.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.96% | 94.62% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 87.75% | 98.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.69% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.42% | 92.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.39% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.20% | 95.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.39% | 96.95% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.08% | 95.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.78% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.64% | 93.56% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 85.61% | 89.33% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 85.47% | 96.67% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.66% | 93.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.71% | 91.19% |
| CHEMBL3837 | P07711 | Cathepsin L | 80.64% | 96.61% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.45% | 96.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.23% | 98.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.08% | 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.
| Zanthoxylum schinifolium |
| PubChem | 75995903 |
| LOTUS | LTS0132484 |
| wikiData | Q104993857 |