Propeptin
| Internal ID | b9ff5f4e-5e45-4a49-825f-4ed0d5dadb67 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[13-(3-carbamimidamidopropyl)-19-(carboxymethyl)-3,16-bis[(4-hydroxyphenyl)methyl]-22,25-bis(1H-indol-3-ylmethyl)-2,5,8,12,15,18,21,24,27-nonaoxo-1,4,7,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriacontane-10-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C113H142N26O27/c1-6-61(4)95(108(161)135-87(58-140)111(164)139-41-19-30-89(139)112(165)166)136-105(158)80(44-64-22-11-8-12-23-64)134-109(162)96(62(5)141)137-106(159)83(49-69-54-116-59-123-69)124-92(146)57-121-91(145)55-122-97(150)78(43-63-20-9-7-10-21-63)128-99(152)77(42-60(2)3)127-103(156)84-50-90(144)120-56-93(147)125-86(46-66-33-37-71(143)38-34-66)110(163)138-40-18-29-88(138)107(160)133-82(48-68-53-119-75-27-16-14-25-73(68)75)102(155)130-81(47-67-52-118-74-26-15-13-24-72(67)74)101(154)132-85(51-94(148)149)104(157)129-79(45-65-31-35-70(142)36-32-65)100(153)126-76(98(151)131-84)28-17-39-117-113(114)115/h7-16,20-27,31-38,52-54,59-62,76-89,95-96,118-119,140-143H,6,17-19,28-30,39-51,55-58H2,1-5H3,(H,116,123)(H,120,144)(H,121,145)(H,122,150)(H,124,146)(H,125,147)(H,126,153)(H,127,156)(H,128,152)(H,129,157)(H,130,155)(H,131,151)(H,132,154)(H,133,160)(H,134,162)(H,135,161)(H,136,158)(H,137,159)(H,148,149)(H,165,166)(H4,114,115,117) |
| InChI Key | VIRBPQIAVNKZST-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C113H142N26O27 |
| Molecular Weight | 2296.50 g/mol |
| Exact Mass | 2296.0571282 g/mol |
| Topological Polar Surface Area (TPSA) | 813.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | -3.41 |
| H-Bond Acceptor | 27 |
| H-Bond Donor | 29 |
| Rotatable Bonds | 46 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9456 | 94.56% |
| Caco-2 | - | 0.8619 | 86.19% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4170 | 41.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8094 | 80.94% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 0.7209 | 72.09% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9753 | 97.53% |
| P-glycoprotein inhibitior | + | 0.7417 | 74.17% |
| P-glycoprotein substrate | + | 0.8782 | 87.82% |
| CYP3A4 substrate | + | 0.7650 | 76.50% |
| CYP2C9 substrate | - | 0.5985 | 59.85% |
| CYP2D6 substrate | - | 0.8315 | 83.15% |
| CYP3A4 inhibition | - | 0.7113 | 71.13% |
| CYP2C9 inhibition | - | 0.8408 | 84.08% |
| CYP2C19 inhibition | - | 0.8170 | 81.70% |
| CYP2D6 inhibition | - | 0.8848 | 88.48% |
| CYP1A2 inhibition | - | 0.8285 | 82.85% |
| CYP2C8 inhibition | + | 0.8600 | 86.00% |
| CYP inhibitory promiscuity | - | 0.9081 | 90.81% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5777 | 57.77% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.8952 | 89.52% |
| Skin irritation | - | 0.7814 | 78.14% |
| Skin corrosion | - | 0.9294 | 92.94% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7217 | 72.17% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8614 | 86.14% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8012 | 80.12% |
| Acute Oral Toxicity (c) | III | 0.5376 | 53.76% |
| Estrogen receptor binding | - | 0.6171 | 61.71% |
| Androgen receptor binding | + | 0.7328 | 73.28% |
| Thyroid receptor binding | + | 0.8359 | 83.59% |
| Glucocorticoid receptor binding | + | 0.8606 | 86.06% |
| Aromatase binding | + | 0.8366 | 83.66% |
| PPAR gamma | + | 0.7727 | 77.27% |
| Honey bee toxicity | - | 0.6113 | 61.13% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8859 | 88.59% |
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 | 100.00% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.89% | 96.61% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.88% | 97.64% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 99.51% | 91.81% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.37% | 96.09% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 99.16% | 88.42% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 99.13% | 90.24% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 99.11% | 82.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.96% | 91.11% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 98.95% | 96.67% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 98.75% | 88.10% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 98.71% | 97.23% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.38% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.37% | 90.08% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 98.35% | 92.97% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 97.82% | 98.94% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 97.36% | 96.69% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 97.03% | 95.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.89% | 83.82% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 96.34% | 88.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.28% | 95.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.03% | 98.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 96.02% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.72% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.61% | 97.09% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 95.37% | 98.89% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 94.96% | 98.24% |
| CHEMBL4801 | P29466 | Caspase-1 | 94.86% | 96.85% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 94.66% | 96.31% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 94.64% | 95.00% |
| CHEMBL204 | P00734 | Thrombin | 94.54% | 96.01% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 94.53% | 99.09% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 94.37% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.36% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.13% | 99.17% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.67% | 94.45% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 93.37% | 97.43% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 93.15% | 90.65% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 93.04% | 95.83% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.88% | 90.20% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 92.80% | 95.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.72% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.54% | 95.50% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 92.46% | 96.37% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 92.44% | 96.90% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 92.29% | 94.36% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 92.19% | 82.86% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 92.03% | 94.66% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.86% | 95.89% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 91.46% | 99.52% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 91.30% | 96.67% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 91.26% | 92.67% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 91.22% | 99.23% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 90.98% | 83.14% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 90.89% | 96.03% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 90.69% | 89.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.68% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.50% | 85.14% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.32% | 98.05% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.75% | 91.71% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 89.66% | 96.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.50% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.13% | 99.23% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.95% | 95.38% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 88.94% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.13% | 99.18% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.90% | 90.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.80% | 98.59% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 87.57% | 92.32% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.54% | 99.15% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 87.48% | 96.33% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.21% | 93.10% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.19% | 99.35% |
| CHEMBL1801 | P00747 | Plasminogen | 86.98% | 92.44% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.96% | 85.00% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 86.26% | 91.43% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.21% | 93.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 85.04% | 96.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.71% | 95.89% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 84.57% | 92.12% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.39% | 96.47% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.62% | 93.03% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 83.50% | 96.28% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.44% | 97.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.11% | 93.56% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 82.90% | 96.76% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.60% | 100.00% |
| CHEMBL5500 | Q92831 | Histone acetyltransferase PCAF | 82.27% | 91.96% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.47% | 97.14% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.26% | 96.25% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 81.04% | 95.52% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.79% | 83.10% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.11% | 97.50% |
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 | 139585465 |
| LOTUS | LTS0133798 |
| wikiData | Q77423086 |