Micropeptin 1106
| Internal ID | e57919ee-2e7c-49a9-b69f-011a99cd7fc4 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2S)-5-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H79N11O14/c1-8-14-40(67)58-38(27-33-18-20-34(66)21-19-33)47(71)61-37(52(76)77)22-24-41(68)62-44-31(6)79-53(78)43(30(5)9-2)63-48(72)39(28-32-15-11-10-12-16-32)64(7)51(75)45(29(3)4)65-42(69)25-23-36(50(65)74)60-46(70)35(59-49(44)73)17-13-26-57-54(55)56/h10-12,15-16,18-21,29-31,35-39,42-45,66,69H,8-9,13-14,17,22-28H2,1-7H3,(H,58,67)(H,59,73)(H,60,70)(H,61,71)(H,62,68)(H,63,72)(H,76,77)(H4,55,56,57)/t30-,31-,35-,36-,37-,38-,39-,42+,43-,44-,45-/m0/s1 |
| InChI Key | GQAJCNQASKILOK-SBJGWPQUSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C54H79N11O14 |
| Molecular Weight | 1106.30 g/mol |
| Exact Mass | 1105.58079624 g/mol |
| Topological Polar Surface Area (TPSA) | 384.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | -0.41 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 21 |
| (2S)-5-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid |
| (2S)-5-(((2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-((2S)-butan-2-yl)-15-(3-(diaminomethylideneamino)propyl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo(16.3.1)docosan-12-yl)amino)-2-(((2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl)amino)-5-oxopentanoic acid |
| N5-((2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-((S)-sec-butyl)-15-(3-guanidinopropyl)-21-hydroxy-2-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo(16.3.1)docosan-12-yl)-N2-(butyryl-L-tyrosyl)-L-glutamine |
| N5-((2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-((S)-sec-butyl)-15-(3-guanidinopropyl)-21-hydroxy-2-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl)-N2-(butyryl-L-tyrosyl)-L-glutamine |
| RefChem:158686 |
| (2S)-4-(((2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-((2S)-butan-2-yl)-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-2-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo(16.3.1)docosa-6,13,16-trien-12-yl)-C-hydroxycarbonimidoyl)-2-(((2S)-1-hydroxy-2-((1-hydroxybutylidene)amino)-3-(4-hydroxyphenyl)propylidene)amino)butanoate |
| (2S)-4-{[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-2-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-2-{[(2S)-1-hydroxy-2-[(1-hydroxybutylidene)amino]-3-(4-hydroxyphenyl)propylidene]amino}butanoate |
| CHEBI:214648 |
| DTXSID901334994 |
| N-Butanoyl-L-tyrosyl-N-[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-L-glutamine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4918 | 49.18% |
| Caco-2 | - | 0.8689 | 86.89% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.4728 | 47.28% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.7902 | 79.02% |
| OATP1B3 inhibitior | + | 0.9289 | 92.89% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9298 | 92.98% |
| P-glycoprotein inhibitior | + | 0.7432 | 74.32% |
| P-glycoprotein substrate | + | 0.8858 | 88.58% |
| CYP3A4 substrate | + | 0.7473 | 74.73% |
| CYP2C9 substrate | - | 0.5998 | 59.98% |
| CYP2D6 substrate | - | 0.8525 | 85.25% |
| CYP3A4 inhibition | - | 0.8551 | 85.51% |
| CYP2C9 inhibition | - | 0.8399 | 83.99% |
| CYP2C19 inhibition | - | 0.7699 | 76.99% |
| CYP2D6 inhibition | - | 0.8790 | 87.90% |
| CYP1A2 inhibition | - | 0.8687 | 86.87% |
| CYP2C8 inhibition | + | 0.8202 | 82.02% |
| CYP inhibitory promiscuity | - | 0.9933 | 99.33% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6112 | 61.12% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.8982 | 89.82% |
| Skin irritation | - | 0.7761 | 77.61% |
| Skin corrosion | - | 0.9270 | 92.70% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6491 | 64.91% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8528 | 85.28% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5706 | 57.06% |
| Acute Oral Toxicity (c) | III | 0.5776 | 57.76% |
| Estrogen receptor binding | + | 0.7338 | 73.38% |
| Androgen receptor binding | + | 0.6865 | 68.65% |
| Thyroid receptor binding | + | 0.6373 | 63.73% |
| Glucocorticoid receptor binding | + | 0.6800 | 68.00% |
| Aromatase binding | + | 0.6818 | 68.18% |
| PPAR gamma | + | 0.8054 | 80.54% |
| Honey bee toxicity | - | 0.6809 | 68.09% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8650 | 86.50% |
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 | 99.97% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.88% | 96.61% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.07% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.76% | 99.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.64% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.30% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 97.53% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.12% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.97% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.86% | 97.64% |
| CHEMBL236 | P41143 | Delta opioid receptor | 93.72% | 99.35% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.39% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.28% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.13% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.66% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.14% | 97.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 90.95% | 95.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.68% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.84% | 95.93% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.63% | 97.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.60% | 89.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.46% | 91.81% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.26% | 98.75% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 87.80% | 99.52% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.52% | 82.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.41% | 90.08% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 86.85% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.72% | 99.23% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.67% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.53% | 93.03% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.82% | 92.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.52% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.65% | 86.33% |
| CHEMBL1949 | P62937 | Cyclophilin A | 83.35% | 98.57% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.23% | 89.50% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 82.20% | 96.67% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 82.04% | 88.42% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.78% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.48% | 90.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.34% | 98.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.26% | 96.47% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.01% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683900 |
| LOTUS | LTS0031303 |
| wikiData | Q105015284 |