Enterocin EJ97
| Internal ID | 4ce95d6a-2cde-47e3-a2b5-3a40871eaa58 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | 1-[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[6-amino-2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-N-[4-amino-1-[2-[[1-[[3-hydroxy-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | CCC(C)C(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC(CC(=O)N)C(=O)N3CCCC3C(=O)NC(CC4=CC=C(C=C4)C)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C=O)NC(=O)C(CCSC)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCSC)N |
| SMILES (Isomeric) | CCC(C)C(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC(CC(=O)N)C(=O)N3CCCC3C(=O)NC(CC4=CC=C(C=C4)C)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C=O)NC(=O)C(CCSC)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCSC)N |
| InChI | InChI=1S/C88H144N20O18S2/c1-12-54(7)73(105-80(118)64(36-43-128-11)97-72(112)49-94-77(115)61(26-16-19-37-89)98-75(113)55(8)95-81(119)65(45-52(4)5)101-76(114)60(92)35-42-127-10)85(123)100-63(28-18-21-39-91)78(116)99-62(27-17-20-38-90)79(117)103-67(47-57-24-14-13-15-25-57)87(125)107-40-23-30-70(107)84(122)104-68(48-71(93)111)88(126)108-41-22-29-69(108)83(121)102-66(46-58-33-31-53(6)32-34-58)82(120)106-74(56(9)110)86(124)96-59(50-109)44-51(2)3/h13-15,24-25,31-34,50-52,54-56,59-70,73-74,110H,12,16-23,26-30,35-49,89-92H2,1-11H3,(H2,93,111)(H,94,115)(H,95,119)(H,96,124)(H,97,112)(H,98,113)(H,99,116)(H,100,123)(H,101,114)(H,102,121)(H,103,117)(H,104,122)(H,105,118)(H,106,120) |
| InChI Key | GJEPXAJQTZPUNG-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C88H144N20O18S2 |
| Molecular Weight | 1834.30 g/mol |
| Exact Mass | 1833.04089017 g/mol |
| Topological Polar Surface Area (TPSA) | 654.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | -1.47 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 19 |
| Rotatable Bonds | 60 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8332 | 83.32% |
| Caco-2 | - | 0.8614 | 86.14% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4440 | 44.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8280 | 82.80% |
| OATP1B3 inhibitior | + | 0.9210 | 92.10% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9766 | 97.66% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8899 | 88.99% |
| CYP3A4 substrate | + | 0.7491 | 74.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7925 | 79.25% |
| CYP3A4 inhibition | - | 0.5683 | 56.83% |
| CYP2C9 inhibition | - | 0.8589 | 85.89% |
| CYP2C19 inhibition | - | 0.8139 | 81.39% |
| CYP2D6 inhibition | - | 0.8732 | 87.32% |
| CYP1A2 inhibition | - | 0.9198 | 91.98% |
| CYP2C8 inhibition | + | 0.7965 | 79.65% |
| CYP inhibitory promiscuity | - | 0.9676 | 96.76% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6492 | 64.92% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7890 | 78.90% |
| Skin corrosion | - | 0.9151 | 91.51% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7273 | 72.73% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6054 | 60.54% |
| skin sensitisation | - | 0.8857 | 88.57% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7476 | 74.76% |
| Acute Oral Toxicity (c) | III | 0.6402 | 64.02% |
| Estrogen receptor binding | - | 0.5100 | 51.00% |
| Androgen receptor binding | + | 0.7440 | 74.40% |
| Thyroid receptor binding | + | 0.7574 | 75.74% |
| Glucocorticoid receptor binding | + | 0.8352 | 83.52% |
| Aromatase binding | + | 0.7947 | 79.47% |
| PPAR gamma | + | 0.7903 | 79.03% |
| Honey bee toxicity | - | 0.6893 | 68.93% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8504 | 85.04% |
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 | 99.99% | 98.95% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.68% | 98.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.65% | 89.63% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 99.38% | 100.00% |
| CHEMBL4801 | P29466 | Caspase-1 | 98.90% | 96.85% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.72% | 93.56% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 98.61% | 95.52% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.54% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 98.50% | 90.20% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 98.37% | 97.23% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 98.29% | 96.67% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.28% | 96.61% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 98.12% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 98.01% | 97.21% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 97.98% | 99.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.42% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.33% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 97.30% | 93.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 97.03% | 99.35% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 96.59% | 98.94% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 96.05% | 83.14% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 95.85% | 98.24% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.66% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.48% | 97.09% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 95.34% | 88.42% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 95.33% | 82.38% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 95.18% | 96.67% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.06% | 97.64% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 95.06% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.57% | 96.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 94.20% | 93.18% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 94.13% | 96.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.89% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.56% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.43% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.41% | 96.47% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 91.07% | 98.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.90% | 96.95% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 90.45% | 93.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.16% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.88% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.31% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.84% | 95.89% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 88.36% | 92.80% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.10% | 94.66% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 87.89% | 99.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.80% | 93.03% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 86.86% | 96.67% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.44% | 95.17% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 85.26% | 98.89% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 85.24% | 82.05% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 85.07% | 81.29% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 84.64% | 96.37% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 84.56% | 89.33% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.32% | 95.00% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 83.70% | 91.65% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.51% | 99.18% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.44% | 96.90% |
| CHEMBL5028 | O14672 | ADAM10 | 82.39% | 97.50% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 81.51% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.41% | 95.89% |
| CHEMBL204 | P00734 | Thrombin | 81.06% | 96.01% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.09% | 85.00% |
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 | 139586139 |
| LOTUS | LTS0181904 |
| wikiData | Q77499694 |