H-Phe-Leu-Pro-Trp-Tyr-NH2
| Internal ID | 3cef8a49-e6be-447f-891b-8f625db56841 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | CC(C)CC(C(=O)N1CCCC1C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)N)NC(=O)C(CC5=CC=CC=C5)N |
| SMILES (Isomeric) | CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N)NC(=O)[C@H](CC5=CC=CC=C5)N |
| InChI | InChI=1S/C40H49N7O6/c1-24(2)19-34(46-37(50)30(41)20-25-9-4-3-5-10-25)40(53)47-18-8-13-35(47)39(52)45-33(22-27-23-43-31-12-7-6-11-29(27)31)38(51)44-32(36(42)49)21-26-14-16-28(48)17-15-26/h3-7,9-12,14-17,23-24,30,32-35,43,48H,8,13,18-22,41H2,1-2H3,(H2,42,49)(H,44,51)(H,45,52)(H,46,50)/t30-,32-,33-,34-,35-/m0/s1 |
| InChI Key | DCJRUNSLGWAJNE-BLRSMAGHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H49N7O6 |
| Molecular Weight | 723.90 g/mol |
| Exact Mass | 723.37443231 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.21 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9263 | 92.63% |
| Caco-2 | - | 0.9023 | 90.23% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6981 | 69.81% |
| OATP2B1 inhibitior | + | 0.5644 | 56.44% |
| OATP1B1 inhibitior | + | 0.9066 | 90.66% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.8267 | 82.67% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9813 | 98.13% |
| P-glycoprotein inhibitior | + | 0.7894 | 78.94% |
| P-glycoprotein substrate | + | 0.8511 | 85.11% |
| CYP3A4 substrate | + | 0.7245 | 72.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7670 | 76.70% |
| CYP3A4 inhibition | + | 0.5403 | 54.03% |
| CYP2C9 inhibition | - | 0.6983 | 69.83% |
| CYP2C19 inhibition | - | 0.7485 | 74.85% |
| CYP2D6 inhibition | - | 0.9202 | 92.02% |
| CYP1A2 inhibition | - | 0.9257 | 92.57% |
| CYP2C8 inhibition | + | 0.5546 | 55.46% |
| CYP inhibitory promiscuity | - | 0.7213 | 72.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6463 | 64.63% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9336 | 93.36% |
| Skin irritation | - | 0.7963 | 79.63% |
| Skin corrosion | - | 0.9378 | 93.78% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5821 | 58.21% |
| skin sensitisation | - | 0.9081 | 90.81% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8977 | 89.77% |
| Acute Oral Toxicity (c) | III | 0.7074 | 70.74% |
| Estrogen receptor binding | + | 0.8187 | 81.87% |
| Androgen receptor binding | + | 0.6320 | 63.20% |
| Thyroid receptor binding | + | 0.6223 | 62.23% |
| Glucocorticoid receptor binding | + | 0.6675 | 66.75% |
| Aromatase binding | + | 0.5417 | 54.17% |
| PPAR gamma | + | 0.7904 | 79.04% |
| Honey bee toxicity | - | 0.8035 | 80.35% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6349 | 63.49% |
| Fish aquatic toxicity | + | 0.9436 | 94.36% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.91% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.89% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.49% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.07% | 96.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.91% | 98.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.30% | 90.20% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 96.95% | 91.81% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 96.55% | 83.10% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.32% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 95.96% | 93.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.84% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 95.59% | 88.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.72% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.55% | 90.08% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 94.23% | 100.00% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 94.23% | 96.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.19% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.13% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.90% | 98.75% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 92.81% | 98.24% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 92.38% | 96.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.22% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.04% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.71% | 97.14% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 89.64% | 98.89% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 89.58% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.43% | 90.17% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 89.21% | 95.38% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.02% | 98.10% |
| CHEMBL1808 | P12821 | Angiotensin-converting enzyme | 88.39% | 93.39% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.95% | 97.23% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.67% | 95.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 86.67% | 96.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.52% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.11% | 97.21% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.88% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.77% | 97.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.62% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.61% | 93.56% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 83.57% | 82.86% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.18% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.94% | 93.99% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 81.42% | 82.50% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 81.37% | 99.52% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.35% | 92.29% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 81.12% | 88.10% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 80.82% | 92.12% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.63% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10395119 |
| LOTUS | LTS0117955 |
| wikiData | Q104975431 |