H-DL-Phe-DL-Pro-DL-Trp-DL-Pro-OH
| Internal ID | 8633f24e-9b03-41a0-83b0-318a2a4a6673 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 1-[2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N5CCCC5C(=O)O |
| SMILES (Isomeric) | C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N5CCCC5C(=O)O |
| InChI | InChI=1S/C30H35N5O5/c31-22(16-19-8-2-1-3-9-19)28(37)34-14-6-12-25(34)27(36)33-24(29(38)35-15-7-13-26(35)30(39)40)17-20-18-32-23-11-5-4-10-21(20)23/h1-5,8-11,18,22,24-26,32H,6-7,12-17,31H2,(H,33,36)(H,39,40) |
| InChI Key | RNBWDDXYITUWJR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H35N5O5 |
| Molecular Weight | 545.60 g/mol |
| Exact Mass | 545.26381923 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 1.83 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7821 | 78.21% |
| Caco-2 | - | 0.8994 | 89.94% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7094 | 70.94% |
| OATP2B1 inhibitior | - | 0.5829 | 58.29% |
| OATP1B1 inhibitior | + | 0.9376 | 93.76% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.9809 | 98.09% |
| OCT2 inhibitior | - | 0.7612 | 76.12% |
| BSEP inhibitior | + | 0.9540 | 95.40% |
| P-glycoprotein inhibitior | + | 0.7935 | 79.35% |
| P-glycoprotein substrate | + | 0.6143 | 61.43% |
| CYP3A4 substrate | + | 0.6685 | 66.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7777 | 77.77% |
| CYP3A4 inhibition | - | 0.6489 | 64.89% |
| CYP2C9 inhibition | - | 0.8053 | 80.53% |
| CYP2C19 inhibition | - | 0.6559 | 65.59% |
| CYP2D6 inhibition | - | 0.9403 | 94.03% |
| CYP1A2 inhibition | - | 0.9003 | 90.03% |
| CYP2C8 inhibition | - | 0.8172 | 81.72% |
| CYP inhibitory promiscuity | - | 0.6993 | 69.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6435 | 64.35% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9746 | 97.46% |
| Skin irritation | - | 0.7824 | 78.24% |
| Skin corrosion | - | 0.9516 | 95.16% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5825 | 58.25% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9268 | 92.68% |
| Respiratory toxicity | + | 0.9333 | 93.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8825 | 88.25% |
| Acute Oral Toxicity (c) | III | 0.7128 | 71.28% |
| Estrogen receptor binding | + | 0.6187 | 61.87% |
| Androgen receptor binding | + | 0.6424 | 64.24% |
| Thyroid receptor binding | - | 0.5984 | 59.84% |
| Glucocorticoid receptor binding | + | 0.5884 | 58.84% |
| Aromatase binding | - | 0.5771 | 57.71% |
| PPAR gamma | + | 0.5898 | 58.98% |
| Honey bee toxicity | - | 0.8549 | 85.49% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6549 | 65.49% |
| Fish aquatic toxicity | + | 0.8741 | 87.41% |
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 | 98.88% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.49% | 97.64% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.63% | 98.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.51% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.09% | 93.99% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 95.10% | 98.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.63% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.47% | 90.20% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.89% | 88.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.98% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.55% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.30% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.50% | 95.89% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.41% | 95.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.07% | 82.69% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.14% | 91.81% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 87.03% | 87.50% |
| CHEMBL3837 | P07711 | Cathepsin L | 86.72% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.33% | 90.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.98% | 100.00% |
| CHEMBL1808 | P12821 | Angiotensin-converting enzyme | 85.12% | 93.39% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 85.11% | 98.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.01% | 90.08% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 84.99% | 96.03% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 84.40% | 82.86% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.18% | 97.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.94% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.56% | 92.62% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.39% | 80.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.26% | 83.10% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.49% | 98.59% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.89% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.37% | 97.50% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 81.07% | 96.28% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.73% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 20007417 |
| LOTUS | LTS0122634 |
| wikiData | Q105241223 |