3-Phenyllactyl-leucyl-arginyl-asparaginamide
| Internal ID | 5bd7638f-05e9-4732-bd34-394521265b78 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]butanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40N8O6/c1-14(2)11-18(33-24(39)19(34)12-15-7-4-3-5-8-15)23(38)31-16(9-6-10-30-25(28)29)22(37)32-17(21(27)36)13-20(26)35/h3-5,7-8,14,16-19,34H,6,9-13H2,1-2H3,(H2,26,35)(H2,27,36)(H,31,38)(H,32,37)(H,33,39)(H4,28,29,30)/t16-,17-,18-,19-/m0/s1 |
| InChI Key | VBBCPCFOGODDDM-VJANTYMQSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H40N8O6 |
| Molecular Weight | 548.60 g/mol |
| Exact Mass | 548.30708103 g/mol |
| Topological Polar Surface Area (TPSA) | 258.00 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | -2.50 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 17 |
| 129536-35-2 |
| (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]butanediamide |
| Antho-rnamide |
| 3-Phenyllactyl-leu-arg-asn-NH2 |
| DTXSID10926429 |
| (S)-N-(2-Hydroxy-1-oxo-3-phenylpropyl)-L-leucyl-L-arginyl-L-aspartamide |
| L-Aspartamide, N-(2-hydroxy-1-oxo-3-phenylpropyl)-L-leucyl-L-arginyl-, (S)- |
| 2-{[5-Carbamimidamido-2-({2-[(1,2-dihydroxy-3-phenylpropylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxypentylidene]amino}butanediimidic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6906 | 69.06% |
| Caco-2 | - | 0.8851 | 88.51% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7849 | 78.49% |
| OATP2B1 inhibitior | - | 0.7169 | 71.69% |
| OATP1B1 inhibitior | + | 0.9023 | 90.23% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6268 | 62.68% |
| P-glycoprotein inhibitior | + | 0.7242 | 72.42% |
| P-glycoprotein substrate | + | 0.8765 | 87.65% |
| CYP3A4 substrate | + | 0.6193 | 61.93% |
| CYP2C9 substrate | - | 0.6062 | 60.62% |
| CYP2D6 substrate | - | 0.7990 | 79.90% |
| CYP3A4 inhibition | - | 0.8871 | 88.71% |
| CYP2C9 inhibition | - | 0.8694 | 86.94% |
| CYP2C19 inhibition | - | 0.8273 | 82.73% |
| CYP2D6 inhibition | - | 0.9172 | 91.72% |
| CYP1A2 inhibition | - | 0.8816 | 88.16% |
| CYP2C8 inhibition | - | 0.7463 | 74.63% |
| CYP inhibitory promiscuity | - | 0.9744 | 97.44% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8011 | 80.11% |
| Carcinogenicity (trinary) | Non-required | 0.7234 | 72.34% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9567 | 95.67% |
| Skin irritation | - | 0.7977 | 79.77% |
| Skin corrosion | - | 0.9343 | 93.43% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5377 | 53.77% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5070 | 50.70% |
| skin sensitisation | - | 0.8486 | 84.86% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5480 | 54.80% |
| Acute Oral Toxicity (c) | III | 0.6652 | 66.52% |
| Estrogen receptor binding | + | 0.7055 | 70.55% |
| Androgen receptor binding | + | 0.5849 | 58.49% |
| Thyroid receptor binding | + | 0.5886 | 58.86% |
| Glucocorticoid receptor binding | + | 0.6830 | 68.30% |
| Aromatase binding | + | 0.6219 | 62.19% |
| PPAR gamma | + | 0.7235 | 72.35% |
| Honey bee toxicity | - | 0.8961 | 89.61% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.6904 | 69.04% |
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 | 99.72% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.11% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.76% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.56% | 93.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 94.64% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.29% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.22% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.96% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.89% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.32% | 95.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 89.03% | 98.33% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 88.52% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.93% | 91.81% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.13% | 96.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.10% | 98.05% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.92% | 97.64% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.52% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.00% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.54% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 85.48% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.82% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.64% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.33% | 96.47% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.68% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.20% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.39% | 94.73% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.35% | 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 | 3036019 |
| LOTUS | LTS0012573 |
| wikiData | Q82900955 |