H-Arg-Pro-Pro-Gly-Phe-Ser-Pro-Phe-Arg-Ile-Tyr-OH
| Internal ID | d6ee9fdf-4bb7-4e57-90e3-8b22236409bd |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-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)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C65H93N17O14/c1-3-38(2)53(59(91)77-47(63(95)96)35-41-24-26-42(84)27-25-41)79-54(86)44(20-11-29-72-65(69)70)75-56(88)46(34-40-17-8-5-9-18-40)76-58(90)50-22-13-30-80(50)61(93)48(37-83)78-55(87)45(33-39-15-6-4-7-16-39)74-52(85)36-73-57(89)49-21-12-31-81(49)62(94)51-23-14-32-82(51)60(92)43(66)19-10-28-71-64(67)68/h4-9,15-18,24-27,38,43-51,53,83-84H,3,10-14,19-23,28-37,66H2,1-2H3,(H,73,89)(H,74,85)(H,75,88)(H,76,90)(H,77,91)(H,78,87)(H,79,86)(H,95,96)(H4,67,68,71)(H4,69,70,72)/t38-,43-,44-,45-,46-,47-,48-,49-,50-,51-,53-/m0/s1 |
| InChI Key | AHWITNCATHBSII-ZHJHNANVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C65H93N17O14 |
| Molecular Weight | 1336.50 g/mol |
| Exact Mass | 1335.70879071 g/mol |
| Topological Polar Surface Area (TPSA) | 497.00 Ų |
| XlogP | -2.70 |
| Atomic LogP (AlogP) | -3.02 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 35 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9066 | 90.66% |
| Caco-2 | - | 0.8694 | 86.94% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5528 | 55.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8209 | 82.09% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9698 | 96.98% |
| P-glycoprotein inhibitior | + | 0.7423 | 74.23% |
| P-glycoprotein substrate | + | 0.8298 | 82.98% |
| CYP3A4 substrate | + | 0.7301 | 73.01% |
| CYP2C9 substrate | - | 0.7986 | 79.86% |
| CYP2D6 substrate | - | 0.8124 | 81.24% |
| CYP3A4 inhibition | - | 0.6787 | 67.87% |
| CYP2C9 inhibition | - | 0.8918 | 89.18% |
| CYP2C19 inhibition | - | 0.8345 | 83.45% |
| CYP2D6 inhibition | - | 0.9063 | 90.63% |
| CYP1A2 inhibition | - | 0.9110 | 91.10% |
| CYP2C8 inhibition | + | 0.7166 | 71.66% |
| CYP inhibitory promiscuity | - | 0.9737 | 97.37% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5837 | 58.37% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.8962 | 89.62% |
| Skin irritation | - | 0.7786 | 77.86% |
| Skin corrosion | - | 0.9320 | 93.20% |
| Ames mutagenesis | - | 0.6978 | 69.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6892 | 68.92% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5851 | 58.51% |
| skin sensitisation | - | 0.8662 | 86.62% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8034 | 80.34% |
| Acute Oral Toxicity (c) | III | 0.6076 | 60.76% |
| Estrogen receptor binding | + | 0.5769 | 57.69% |
| Androgen receptor binding | + | 0.7118 | 71.18% |
| Thyroid receptor binding | + | 0.7140 | 71.40% |
| Glucocorticoid receptor binding | + | 0.7554 | 75.54% |
| Aromatase binding | + | 0.7843 | 78.43% |
| PPAR gamma | + | 0.6832 | 68.32% |
| Honey bee toxicity | - | 0.7705 | 77.05% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8772 | 87.72% |
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 | 99.96% | 98.95% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 99.40% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.06% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.90% | 96.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.77% | 98.33% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 98.48% | 96.67% |
| CHEMBL236 | P41143 | Delta opioid receptor | 98.19% | 99.35% |
| CHEMBL204 | P00734 | Thrombin | 97.67% | 96.01% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 97.64% | 97.23% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 97.51% | 93.10% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 96.92% | 96.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.87% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.46% | 99.17% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 96.21% | 97.79% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.07% | 90.20% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 95.84% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.95% | 97.64% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.62% | 93.56% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 94.45% | 95.52% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.02% | 95.89% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 93.91% | 96.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.72% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.56% | 90.71% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.16% | 89.63% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 93.05% | 91.81% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.95% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.54% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.39% | 97.21% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.09% | 82.69% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 91.88% | 96.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.78% | 93.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.35% | 98.75% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 89.81% | 95.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.18% | 97.14% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 89.06% | 89.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.13% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.13% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.88% | 91.19% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 87.21% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.94% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.85% | 90.17% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 86.77% | 99.52% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 85.94% | 83.14% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 85.86% | 97.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.84% | 82.38% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 85.35% | 98.24% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.29% | 99.18% |
| CHEMBL227 | P30556 | Type-1 angiotensin II receptor | 84.96% | 99.53% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.82% | 97.93% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 84.09% | 99.17% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 84.04% | 98.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.90% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.81% | 96.47% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.75% | 95.00% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 83.34% | 98.94% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 82.83% | 82.50% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 82.76% | 93.33% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.63% | 97.64% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.70% | 95.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.34% | 98.10% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.18% | 95.17% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.80% | 94.45% |
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 | 101652743 |
| LOTUS | LTS0224241 |
| wikiData | Q104912502 |