Micropeptin 478A
| Internal ID | 360bddb0-b7c7-4d7d-b926-b55b9a9ec523 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | [(2R)-3-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H62ClN9O15S/c1-7-19(3)30-39(60)65-21(5)31(48-35(56)28(52)18-64-66(61,62)63)36(57)45-24(10-9-15-44-40(42)43)33(54)46-25-12-14-29(53)50(37(25)58)32(20(4)8-2)38(59)49(6)26(34(55)47-30)17-22-11-13-27(51)23(41)16-22/h11,13,16,19-21,24-26,28-32,51-53H,7-10,12,14-15,17-18H2,1-6H3,(H,45,57)(H,46,54)(H,47,55)(H,48,56)(H4,42,43,44)(H,61,62,63)/t19-,20-,21+,24-,25-,26-,28+,29+,30-,31-,32-/m0/s1 |
| InChI Key | XQAUOXBHKXOGBQ-HWXQPLKUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H62ClN9O15S |
| Molecular Weight | 976.50 g/mol |
| Exact Mass | 975.3774612 g/mol |
| Topological Polar Surface Area (TPSA) | 380.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -2.06 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 15 |
| L-Isoleucine, (2S)-2-hydroxy-3-(sulfooxy)propanoyl-L-threonyl-L-arginyl-(alphaS,3S,6R)-3-amino-6-hydroxy-alpha-((1S)-1-methylpropyl)-2-oxo-1- piperidineacetyl-3-chloro-N-methyl-L-tyrosyl-, (6-2)-lactone |
| 186368-49-0 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6509 | 65.09% |
| Caco-2 | - | 0.8654 | 86.54% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5033 | 50.33% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.8120 | 81.20% |
| OATP1B3 inhibitior | + | 0.9340 | 93.40% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7169 | 71.69% |
| P-glycoprotein inhibitior | + | 0.7429 | 74.29% |
| P-glycoprotein substrate | + | 0.8670 | 86.70% |
| CYP3A4 substrate | + | 0.7406 | 74.06% |
| CYP2C9 substrate | - | 0.8055 | 80.55% |
| CYP2D6 substrate | - | 0.8378 | 83.78% |
| CYP3A4 inhibition | - | 0.7786 | 77.86% |
| CYP2C9 inhibition | - | 0.6901 | 69.01% |
| CYP2C19 inhibition | - | 0.6446 | 64.46% |
| CYP2D6 inhibition | - | 0.8383 | 83.83% |
| CYP1A2 inhibition | - | 0.7013 | 70.13% |
| CYP2C8 inhibition | + | 0.7918 | 79.18% |
| CYP inhibitory promiscuity | - | 0.9034 | 90.34% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.5635 | 56.35% |
| Carcinogenicity (trinary) | Non-required | 0.5543 | 55.43% |
| Eye corrosion | - | 0.9759 | 97.59% |
| Eye irritation | - | 0.9037 | 90.37% |
| Skin irritation | - | 0.7566 | 75.66% |
| Skin corrosion | - | 0.9100 | 91.00% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5103 | 51.03% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5427 | 54.27% |
| skin sensitisation | - | 0.8223 | 82.23% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6770 | 67.70% |
| Acute Oral Toxicity (c) | III | 0.5751 | 57.51% |
| Estrogen receptor binding | + | 0.8290 | 82.90% |
| Androgen receptor binding | + | 0.7169 | 71.69% |
| Thyroid receptor binding | + | 0.6199 | 61.99% |
| Glucocorticoid receptor binding | + | 0.6187 | 61.87% |
| Aromatase binding | + | 0.6269 | 62.69% |
| PPAR gamma | + | 0.7833 | 78.33% |
| Honey bee toxicity | - | 0.6878 | 68.78% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5404 | 54.04% |
| Fish aquatic toxicity | + | 0.9114 | 91.14% |
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 | 99.69% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.60% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.49% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.43% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.91% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.62% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.17% | 93.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.99% | 95.93% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 96.02% | 95.34% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 95.48% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.25% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.23% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.68% | 92.88% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.84% | 98.59% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.57% | 90.71% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 91.48% | 96.31% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.48% | 94.66% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.24% | 97.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.01% | 96.61% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 89.07% | 80.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.92% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.38% | 94.73% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.36% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.03% | 96.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.83% | 91.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.35% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.15% | 97.25% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.11% | 99.15% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.09% | 98.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.52% | 93.56% |
| CHEMBL1949 | P62937 | Cyclophilin A | 86.22% | 98.57% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.28% | 97.14% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 85.02% | 96.76% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 84.98% | 92.32% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.67% | 96.21% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.59% | 95.50% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.58% | 90.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.19% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.62% | 90.00% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 83.18% | 99.23% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.00% | 92.29% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.00% | 89.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.77% | 90.08% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 80.73% | 88.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.59% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.03% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102064355 |
| LOTUS | LTS0237781 |
| wikiData | Q105339391 |