Microcin C51
| Internal ID | 013139a1-3124-4f3f-830b-9506bcc8dfb5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[2-[[4-amino-2-[[2-[[(3R)-3-aminooxy-2-[[5-(diaminomethylideneamino)-2-[(2-formamido-4-methylsulfanylbutanoyl)amino]pentanoyl]amino]butanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]propanoylamino]-4-[3-[[(2R,5R)-3,4-dihydroxy-5-purin-7-yloxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropylamino]-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H68N17O19PS/c1-20(35(66)57-25(41(71)72)13-29(62)48-9-5-10-75-79(73,74)76-16-27-32(64)33(65)40(77-27)59-18-52-34-26(59)14-47-17-51-34)54-38(69)24(12-28(43)61)55-30(63)15-50-39(70)31(21(2)78-46)58-37(68)23(6-4-8-49-42(44)45)56-36(67)22(53-19-60)7-11-80-3/h14,17-25,27,31-33,40,64-65H,4-13,15-16,46H2,1-3H3,(H2,43,61)(H,48,62)(H,50,70)(H,53,60)(H,54,69)(H,55,63)(H,56,67)(H,57,66)(H,58,68)(H,71,72)(H,73,74)(H4,44,45,49)/t20?,21-,22?,23?,24?,25?,27-,31?,32?,33?,40-/m1/s1 |
| InChI Key | FADUSUVPDLFLTR-ILMTYNHGSA-N |
| Popularity | 410 references in papers |
| Molecular Formula | C42H68N17O19PS |
| Molecular Weight | 1178.10 g/mol |
| Exact Mass | 1177.43357118 g/mol |
| Topological Polar Surface Area (TPSA) | 587.00 Ų |
| XlogP | -11.20 |
| Atomic LogP (AlogP) | -7.80 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 16 |
| Rotatable Bonds | 37 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6730 | 67.30% |
| Caco-2 | - | 0.8627 | 86.27% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.3300 | 33.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7975 | 79.75% |
| OATP1B3 inhibitior | + | 0.9305 | 93.05% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5811 | 58.11% |
| BSEP inhibitior | + | 0.9563 | 95.63% |
| P-glycoprotein inhibitior | + | 0.7432 | 74.32% |
| P-glycoprotein substrate | + | 0.8434 | 84.34% |
| CYP3A4 substrate | + | 0.7494 | 74.94% |
| CYP2C9 substrate | + | 0.5979 | 59.79% |
| CYP2D6 substrate | - | 0.8534 | 85.34% |
| CYP3A4 inhibition | - | 0.7989 | 79.89% |
| CYP2C9 inhibition | - | 0.7687 | 76.87% |
| CYP2C19 inhibition | - | 0.7814 | 78.14% |
| CYP2D6 inhibition | - | 0.8423 | 84.23% |
| CYP1A2 inhibition | - | 0.7290 | 72.90% |
| CYP2C8 inhibition | + | 0.8277 | 82.77% |
| CYP inhibitory promiscuity | - | 0.9734 | 97.34% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5169 | 51.69% |
| Eye corrosion | - | 0.9789 | 97.89% |
| Eye irritation | - | 0.8968 | 89.68% |
| Skin irritation | - | 0.7519 | 75.19% |
| Skin corrosion | - | 0.9143 | 91.43% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6850 | 68.50% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5559 | 55.59% |
| skin sensitisation | - | 0.8241 | 82.41% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6059 | 60.59% |
| Acute Oral Toxicity (c) | III | 0.5462 | 54.62% |
| Estrogen receptor binding | + | 0.5981 | 59.81% |
| Androgen receptor binding | + | 0.6998 | 69.98% |
| Thyroid receptor binding | + | 0.6436 | 64.36% |
| Glucocorticoid receptor binding | + | 0.7188 | 71.88% |
| Aromatase binding | + | 0.7620 | 76.20% |
| PPAR gamma | + | 0.7340 | 73.40% |
| Honey bee toxicity | - | 0.6108 | 61.08% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7773 | 77.73% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 100.00% | 83.82% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 99.64% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.61% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.18% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.51% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 98.41% | 96.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 96.20% | 88.42% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 96.18% | 93.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 96.07% | 93.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.06% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 95.33% | 95.89% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.41% | 98.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.94% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.64% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.57% | 89.63% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.34% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.76% | 93.56% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 92.26% | 80.33% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 92.26% | 97.88% |
| CHEMBL3784 | Q09472 | Histone acetyltransferase p300 | 92.14% | 93.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 91.76% | 100.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 91.49% | 87.67% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.43% | 100.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 90.42% | 97.53% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.95% | 96.90% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 89.65% | 95.52% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 88.96% | 97.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.71% | 89.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 88.29% | 97.06% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.05% | 97.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.75% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.71% | 89.34% |
| CHEMBL3891 | P07384 | Calpain 1 | 87.41% | 93.04% |
| CHEMBL1900 | P15121 | Aldose reductase | 87.33% | 92.38% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.75% | 95.38% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 86.51% | 87.16% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.21% | 82.38% |
| CHEMBL5028 | O14672 | ADAM10 | 84.22% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.56% | 95.89% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.62% | 96.25% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.25% | 81.11% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.17% | 98.05% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.39% | 95.00% |
| CHEMBL3308 | P55212 | Caspase-6 | 80.25% | 97.56% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 80.25% | 99.52% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.17% | 98.75% |
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 | 139583179 |
| LOTUS | LTS0057734 |
| wikiData | Q75055347 |