H-Pyr-Ile-D-Pro-Trp-Phe-His-Arg-NH2
| Internal ID | b4f64c72-3a9c-452c-a517-291a361adcf3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-N-[(2S,3S)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H64N14O8/c1-3-27(2)40(61-42(65)34-17-18-39(63)56-34)47(70)62-20-10-16-38(62)46(69)60-36(22-29-24-54-32-14-8-7-13-31(29)32)44(67)58-35(21-28-11-5-4-6-12-28)43(66)59-37(23-30-25-52-26-55-30)45(68)57-33(41(49)64)15-9-19-53-48(50)51/h4-8,11-14,24-27,33-38,40,54H,3,9-10,15-23H2,1-2H3,(H2,49,64)(H,52,55)(H,56,63)(H,57,68)(H,58,67)(H,59,66)(H,60,69)(H,61,65)(H4,50,51,53)/t27-,33-,34-,35-,36-,37-,38+,40-/m0/s1 |
| InChI Key | BSBFUZUALMLLAA-BMSJHNMBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C48H64N14O8 |
| Molecular Weight | 965.10 g/mol |
| Exact Mass | 964.50315506 g/mol |
| Topological Polar Surface Area (TPSA) | 347.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | -0.80 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9213 | 92.13% |
| Caco-2 | - | 0.8746 | 87.46% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.3668 | 36.68% |
| OATP2B1 inhibitior | - | 0.5709 | 57.09% |
| OATP1B1 inhibitior | + | 0.8180 | 81.80% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 0.6809 | 68.09% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9765 | 97.65% |
| P-glycoprotein inhibitior | + | 0.7557 | 75.57% |
| P-glycoprotein substrate | + | 0.8645 | 86.45% |
| CYP3A4 substrate | + | 0.7457 | 74.57% |
| CYP2C9 substrate | - | 0.6099 | 60.99% |
| CYP2D6 substrate | - | 0.8455 | 84.55% |
| CYP3A4 inhibition | - | 0.8099 | 80.99% |
| CYP2C9 inhibition | - | 0.7171 | 71.71% |
| CYP2C19 inhibition | - | 0.7087 | 70.87% |
| CYP2D6 inhibition | - | 0.8738 | 87.38% |
| CYP1A2 inhibition | - | 0.7725 | 77.25% |
| CYP2C8 inhibition | + | 0.7414 | 74.14% |
| CYP inhibitory promiscuity | - | 0.9011 | 90.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6332 | 63.32% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9039 | 90.39% |
| Skin irritation | - | 0.7801 | 78.01% |
| Skin corrosion | - | 0.9316 | 93.16% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6549 | 65.49% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5337 | 53.37% |
| skin sensitisation | - | 0.8711 | 87.11% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7505 | 75.05% |
| Acute Oral Toxicity (c) | III | 0.6143 | 61.43% |
| Estrogen receptor binding | + | 0.8049 | 80.49% |
| Androgen receptor binding | - | 0.5578 | 55.78% |
| Thyroid receptor binding | + | 0.6436 | 64.36% |
| Glucocorticoid receptor binding | - | 0.4810 | 48.10% |
| Aromatase binding | + | 0.6456 | 64.56% |
| PPAR gamma | + | 0.7215 | 72.15% |
| Honey bee toxicity | - | 0.7272 | 72.72% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7834 | 78.34% |
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 |
|---|---|---|---|---|
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.90% | 97.64% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.88% | 98.95% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 99.56% | 91.81% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.48% | 98.33% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.40% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.34% | 96.09% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 98.63% | 99.52% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 98.08% | 95.38% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 97.95% | 88.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 97.72% | 96.31% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.29% | 89.63% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 97.11% | 94.66% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.87% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.46% | 95.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.83% | 100.00% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 95.73% | 95.52% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 95.57% | 96.67% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 95.28% | 100.00% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 95.05% | 96.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.84% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.72% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 94.57% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.20% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.08% | 98.75% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 93.65% | 92.22% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 93.60% | 88.42% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 93.34% | 98.24% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.24% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.26% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.24% | 99.23% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 90.82% | 90.65% |
| CHEMBL5028 | O14672 | ADAM10 | 90.72% | 97.50% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.49% | 97.23% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 88.30% | 96.25% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.26% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.00% | 95.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.93% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.77% | 93.03% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 86.73% | 96.67% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 86.03% | 90.24% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 85.96% | 98.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.91% | 99.17% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 85.48% | 92.12% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.24% | 93.99% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.17% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.29% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.74% | 90.17% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 82.97% | 99.23% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.91% | 99.18% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.85% | 100.00% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 82.52% | 97.56% |
| CHEMBL204 | P00734 | Thrombin | 81.35% | 96.01% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 81.00% | 97.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.55% | 96.21% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.47% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.45% | 96.00% |
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.
| There are no matching plants. |
| PubChem | 163188068 |
| LOTUS | LTS0016301 |
| wikiData | Q104945144 |