Unk-DL-hPhe-D-Ile-DL-Arg-al
| Internal ID | a767f4f5-7dab-4761-b551-d8772759cb22 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2R,3R)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-phenylbutanoyl]amino]-3-methylpentanamide |
| SMILES (Canonical) | CCC(C)C(C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C(CCC1=CC=CC=C1)NC(=O)C(CC2=CC=C(C=C2)O)O |
| SMILES (Isomeric) | CC[C@@H](C)[C@H](C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C(CCC1=CC=CC=C1)NC(=O)C(CC2=CC=C(C=C2)O)O |
| InChI | InChI=1S/C31H44N6O6/c1-3-20(2)27(30(43)35-23(19-38)10-7-17-34-31(32)33)37-28(41)25(16-13-21-8-5-4-6-9-21)36-29(42)26(40)18-22-11-14-24(39)15-12-22/h4-6,8-9,11-12,14-15,19-20,23,25-27,39-40H,3,7,10,13,16-18H2,1-2H3,(H,35,43)(H,36,42)(H,37,41)(H4,32,33,34)/t20-,23?,25?,26?,27-/m1/s1 |
| InChI Key | WVQVWUCJRVUECI-VGXXBVAZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H44N6O6 |
| Molecular Weight | 596.70 g/mol |
| Exact Mass | 596.33223314 g/mol |
| Topological Polar Surface Area (TPSA) | 209.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 0.68 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8906 | 89.06% |
| Caco-2 | - | 0.8845 | 88.45% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7796 | 77.96% |
| OATP2B1 inhibitior | - | 0.5676 | 56.76% |
| OATP1B1 inhibitior | + | 0.8380 | 83.80% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9384 | 93.84% |
| P-glycoprotein inhibitior | + | 0.7511 | 75.11% |
| P-glycoprotein substrate | + | 0.8790 | 87.90% |
| CYP3A4 substrate | + | 0.6593 | 65.93% |
| CYP2C9 substrate | - | 0.6062 | 60.62% |
| CYP2D6 substrate | - | 0.7802 | 78.02% |
| CYP3A4 inhibition | - | 0.8260 | 82.60% |
| CYP2C9 inhibition | - | 0.7966 | 79.66% |
| CYP2C19 inhibition | - | 0.7109 | 71.09% |
| CYP2D6 inhibition | - | 0.8666 | 86.66% |
| CYP1A2 inhibition | - | 0.8477 | 84.77% |
| CYP2C8 inhibition | + | 0.6112 | 61.12% |
| CYP inhibitory promiscuity | - | 0.9489 | 94.89% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7711 | 77.11% |
| Carcinogenicity (trinary) | Non-required | 0.6549 | 65.49% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9468 | 94.68% |
| Skin irritation | - | 0.7920 | 79.20% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4412 | 44.12% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5323 | 53.23% |
| skin sensitisation | - | 0.8670 | 86.70% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6089 | 60.89% |
| Acute Oral Toxicity (c) | III | 0.6975 | 69.75% |
| Estrogen receptor binding | + | 0.8086 | 80.86% |
| Androgen receptor binding | + | 0.7604 | 76.04% |
| Thyroid receptor binding | + | 0.5861 | 58.61% |
| Glucocorticoid receptor binding | + | 0.6831 | 68.31% |
| Aromatase binding | + | 0.5312 | 53.12% |
| PPAR gamma | + | 0.7646 | 76.46% |
| Honey bee toxicity | - | 0.8063 | 80.63% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.7053 | 70.53% |
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 | 99.76% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.49% | 96.61% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.73% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.57% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.51% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 95.74% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.36% | 95.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.49% | 100.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 94.04% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.62% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.00% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.93% | 95.50% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.27% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.13% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.53% | 95.89% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.49% | 91.71% |
| CHEMBL3891 | P07384 | Calpain 1 | 87.44% | 93.04% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.04% | 97.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.98% | 90.71% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.25% | 99.35% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 85.40% | 96.37% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 84.21% | 96.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.95% | 94.45% |
| CHEMBL1808 | P12821 | Angiotensin-converting enzyme | 83.91% | 93.39% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.65% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.64% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.98% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.73% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.70% | 97.64% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 81.58% | 97.88% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 81.48% | 93.81% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 81.40% | 89.33% |
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compound!
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| PubChem | 146683754 |
| LOTUS | LTS0184755 |
| wikiData | Q105313682 |