Enterocin A
| Internal ID | 30023a3b-5ec1-4cee-8562-6b11d8410978 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 6-amino-N-[1-[[1-[[2-[(4-amino-1,4-dioxobutan-2-yl)amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H70N14O16/c1-25(66)41(52)48(78)63-42(26(2)67)49(79)61-36(17-29-19-53-24-56-29)47(77)62-37(23-65)44(74)55-21-40(72)58-33(5-3-4-14-50)45(75)60-35(16-28-8-12-32(69)13-9-28)46(76)59-34(15-27-6-10-31(68)11-7-27)43(73)54-20-39(71)57-30(22-64)18-38(51)70/h6-13,19,22,24-26,30,33-37,41-42,65-69H,3-5,14-18,20-21,23,50,52H2,1-2H3,(H2,51,70)(H,53,56)(H,54,73)(H,55,74)(H,57,71)(H,58,72)(H,59,76)(H,60,75)(H,61,79)(H,62,77)(H,63,78) |
| InChI Key | UDJYWZUEIHCKKJ-UHFFFAOYSA-N |
| Popularity | 59 references in papers |
| Molecular Formula | C49H70N14O16 |
| Molecular Weight | 1111.20 g/mol |
| Exact Mass | 1110.50942220 g/mol |
| Topological Polar Surface Area (TPSA) | 504.00 Ų |
| XlogP | -5.70 |
| Atomic LogP (AlogP) | -7.24 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 34 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9410 | 94.10% |
| Caco-2 | - | 0.8668 | 86.68% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6074 | 60.74% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8037 | 80.37% |
| OATP1B3 inhibitior | + | 0.9430 | 94.30% |
| MATE1 inhibitior | - | 0.9009 | 90.09% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9388 | 93.88% |
| P-glycoprotein inhibitior | + | 0.7425 | 74.25% |
| P-glycoprotein substrate | + | 0.8554 | 85.54% |
| CYP3A4 substrate | + | 0.6937 | 69.37% |
| CYP2C9 substrate | - | 0.7920 | 79.20% |
| CYP2D6 substrate | - | 0.8079 | 80.79% |
| CYP3A4 inhibition | - | 0.7872 | 78.72% |
| CYP2C9 inhibition | - | 0.9039 | 90.39% |
| CYP2C19 inhibition | - | 0.8778 | 87.78% |
| CYP2D6 inhibition | - | 0.8659 | 86.59% |
| CYP1A2 inhibition | - | 0.9322 | 93.22% |
| CYP2C8 inhibition | + | 0.7723 | 77.23% |
| CYP inhibitory promiscuity | - | 0.8967 | 89.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6435 | 64.35% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.8977 | 89.77% |
| Skin irritation | - | 0.8082 | 80.82% |
| Skin corrosion | - | 0.9412 | 94.12% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6762 | 67.62% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8979 | 89.79% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9706 | 97.06% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6277 | 62.77% |
| Acute Oral Toxicity (c) | III | 0.6985 | 69.85% |
| Estrogen receptor binding | + | 0.6642 | 66.42% |
| Androgen receptor binding | + | 0.7640 | 76.40% |
| Thyroid receptor binding | + | 0.6440 | 64.40% |
| Glucocorticoid receptor binding | + | 0.6540 | 65.40% |
| Aromatase binding | + | 0.6785 | 67.85% |
| PPAR gamma | + | 0.7128 | 71.28% |
| Honey bee toxicity | - | 0.7752 | 77.52% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6441 | 64.41% |
| Fish aquatic toxicity | - | 0.7757 | 77.57% |
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 |
|---|---|---|---|---|
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 99.76% | 97.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.70% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 99.66% | 90.20% |
| CHEMBL4296013 | Q5VWK5 | Interleukin-23 receptor | 99.35% | 88.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.54% | 94.45% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 98.44% | 91.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.09% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.02% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.00% | 99.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.72% | 100.00% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 94.97% | 94.55% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.91% | 100.00% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 94.70% | 98.94% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 93.78% | 96.28% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 92.32% | 98.05% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.93% | 83.82% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 91.53% | 85.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.11% | 98.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.96% | 96.90% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.65% | 99.35% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.36% | 93.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.83% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.65% | 95.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 88.59% | 94.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 88.50% | 82.86% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 88.32% | 89.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.12% | 91.71% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.25% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.75% | 95.56% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 86.19% | 88.42% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.04% | 98.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.00% | 93.18% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 85.91% | 96.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.41% | 96.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.62% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.98% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.63% | 95.89% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 83.57% | 98.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.16% | 93.56% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.52% | 87.45% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 82.49% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.41% | 93.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.26% | 89.50% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.78% | 92.29% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.24% | 89.67% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.90% | 90.24% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.89% | 97.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.42% | 99.15% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 80.17% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.14% | 95.38% |
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 | 139587481 |
| LOTUS | LTS0244700 |
| wikiData | Q77567215 |