H-Arg-Pro-Pro-Gly-Phe-Ser-D-Pro-Phe-Arg-OH
| Internal ID | 087cd76a-5b06-460e-913c-f62d0b1c9cc8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid |
| SMILES (Canonical) | C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)N)C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCN=C(N)N)C(=O)O |
| SMILES (Isomeric) | C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O |
| InChI | InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38+,39-/m0/s1 |
| InChI Key | QXZGBUJJYSLZLT-HYGTWVIASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H73N15O11 |
| Molecular Weight | 1060.20 g/mol |
| Exact Mass | 1059.56139820 g/mol |
| Topological Polar Surface Area (TPSA) | 419.00 Ų |
| XlogP | -4.80 |
| Atomic LogP (AlogP) | -3.99 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 27 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7218 | 72.18% |
| Caco-2 | - | 0.8655 | 86.55% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6845 | 68.45% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8531 | 85.31% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9787 | 97.87% |
| P-glycoprotein inhibitior | + | 0.7435 | 74.35% |
| P-glycoprotein substrate | + | 0.7524 | 75.24% |
| CYP3A4 substrate | + | 0.7033 | 70.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7971 | 79.71% |
| CYP3A4 inhibition | - | 0.7305 | 73.05% |
| CYP2C9 inhibition | - | 0.9267 | 92.67% |
| CYP2C19 inhibition | - | 0.8225 | 82.25% |
| CYP2D6 inhibition | - | 0.9224 | 92.24% |
| CYP1A2 inhibition | - | 0.8858 | 88.58% |
| CYP2C8 inhibition | + | 0.5219 | 52.19% |
| CYP inhibitory promiscuity | - | 0.9872 | 98.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5957 | 59.57% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.8985 | 89.85% |
| Skin irritation | - | 0.7594 | 75.94% |
| Skin corrosion | - | 0.9326 | 93.26% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6466 | 64.66% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5976 | 59.76% |
| skin sensitisation | - | 0.8694 | 86.94% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8532 | 85.32% |
| Acute Oral Toxicity (c) | III | 0.6133 | 61.33% |
| Estrogen receptor binding | + | 0.7626 | 76.26% |
| Androgen receptor binding | + | 0.6702 | 67.02% |
| Thyroid receptor binding | + | 0.6119 | 61.19% |
| Glucocorticoid receptor binding | + | 0.5782 | 57.82% |
| Aromatase binding | + | 0.6747 | 67.47% |
| PPAR gamma | + | 0.6540 | 65.40% |
| Honey bee toxicity | - | 0.8211 | 82.11% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7244 | 72.44% |
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% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.44% | 98.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.39% | 96.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 97.68% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.27% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.03% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.85% | 90.20% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.78% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.49% | 82.69% |
| CHEMBL204 | P00734 | Thrombin | 96.35% | 96.01% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 96.02% | 96.03% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.60% | 97.64% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 95.35% | 91.81% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 95.19% | 96.67% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.69% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.38% | 99.17% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 93.83% | 97.79% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 93.50% | 98.24% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 92.93% | 96.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.34% | 97.09% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 91.66% | 96.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.61% | 93.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.57% | 100.00% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 91.56% | 98.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.26% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.02% | 93.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.67% | 94.45% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.57% | 99.35% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 90.56% | 88.42% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 90.46% | 89.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.58% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.32% | 95.89% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 88.93% | 99.52% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.37% | 98.10% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.33% | 97.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.96% | 95.56% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 87.85% | 93.33% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.69% | 97.93% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.47% | 97.21% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.94% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.88% | 93.56% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 85.34% | 82.86% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 85.32% | 95.52% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.40% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.38% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 83.72% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.65% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.59% | 91.19% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 82.51% | 97.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 82.47% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.50% | 95.00% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 80.84% | 98.77% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.77% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162881785 |
| LOTUS | LTS0244093 |
| wikiData | Q105229975 |