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Micropeptin 478-B

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 1cfa072e-314c-4596-ab05-83f6197988b2
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]-3-oxo-2-sulfooxypropyl] methanesulfonate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H64ClN9O17S2/c1-8-20(3)31-40(60)67-22(5)32(49-36(56)29(68-70(63,64)65)19-66-69(7,61)62)37(57)46-25(11-10-16-45-41(43)44)34(54)47-26-13-15-30(53)51(38(26)58)33(21(4)9-2)39(59)50(6)27(35(55)48-31)18-23-12-14-28(52)24(42)17-23/h12,14,17,20-22,25-27,29-33,52-53H,8-11,13,15-16,18-19H2,1-7H3,(H,46,57)(H,47,54)(H,48,55)(H,49,56)(H4,43,44,45)(H,63,64,65)/t20-,21-,22+,25-,26-,27-,29+,30+,31-,32-,33-/m0/s1
InChI Key LVURVBKIEAMRJF-BYJMUUBVSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64ClN9O17S2
Molecular Weight 1054.60 g/mol
Exact Mass 1053.3550116 g/mol
Topological Polar Surface Area (TPSA) 412.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -2.08
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 17

Synonyms

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(2S)-N-((2S,5R,8R,11S,12S,15R,18S,21S)-2,8-Bis((2R)-butan-2-yl)-15-(3-carbamimidamidopropyl)-5-((3-chloro-4-hydroxyphenyl)methyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo(16.3.1)docosa-6,13,16-trien-12-yl)-2,3-bis(sulfooxy)propanimidate
(2S)-N-((2S,5R,8R,11S,12S,15R,18S,21S)-2,8-Bis((2R)-butan-2-yl)-15-(3-carbamimidamidopropyl)-5-((3-chloro-4-hydroxyphenyl)methyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo(16.3.1)docosa-6,13,16-trien-12-yl)-2,3-bis(sulphooxy)propanimidate
(2S)-N-((2S,5R,8R,11S,12S,15R,18S,21S)-2,8-Bis((2R)-butan-2-yl)-15-(3-carbamimidamidopropyl)-5-((3-chloro-4-hydroxyphenyl)methyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo(16.3.1)docosa-6,13,16-trien-12-yl)-2,3-bis(sulphooxy)propanimidic acid
(2S)-N-[(2S,5R,8R,11S,12S,15R,18S,21S)-2,8-Bis[(2R)-butan-2-yl]-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidate
(2S)-N-[(2S,5R,8R,11S,12S,15R,18S,21S)-2,8-Bis[(2R)-butan-2-yl]-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulphooxy)propanimidate
(2S)-N-[(2S,5R,8R,11S,12S,15R,18S,21S)-2,8-Bis[(2R)-butan-2-yl]-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulphooxy)propanimidic acid
RefChem:158689
186368-51-4
MICROPEPTIN 478-B
CHEMBL1078918
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Micropeptin 478-B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6786 67.86%
Caco-2 - 0.8649 86.49%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.5059 50.59%
OATP2B1 inhibitior - 0.8571 85.71%
OATP1B1 inhibitior + 0.8098 80.98%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8194 81.94%
P-glycoprotein inhibitior + 0.7461 74.61%
P-glycoprotein substrate + 0.8607 86.07%
CYP3A4 substrate + 0.7451 74.51%
CYP2C9 substrate - 0.6080 60.80%
CYP2D6 substrate - 0.8482 84.82%
CYP3A4 inhibition - 0.8084 80.84%
CYP2C9 inhibition - 0.6886 68.86%
CYP2C19 inhibition - 0.6446 64.46%
CYP2D6 inhibition - 0.8368 83.68%
CYP1A2 inhibition - 0.6996 69.96%
CYP2C8 inhibition + 0.8075 80.75%
CYP inhibitory promiscuity - 0.9061 90.61%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) + 0.5065 50.65%
Carcinogenicity (trinary) Non-required 0.5564 55.64%
Eye corrosion - 0.9758 97.58%
Eye irritation - 0.9021 90.21%
Skin irritation - 0.7571 75.71%
Skin corrosion - 0.9097 90.97%
Ames mutagenesis - 0.5454 54.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4792 47.92%
Micronuclear + 0.9000 90.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8233 82.33%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6519 65.19%
Acute Oral Toxicity (c) III 0.5759 57.59%
Estrogen receptor binding + 0.8223 82.23%
Androgen receptor binding + 0.7223 72.23%
Thyroid receptor binding + 0.6146 61.46%
Glucocorticoid receptor binding + 0.6250 62.50%
Aromatase binding + 0.6632 66.32%
PPAR gamma + 0.7902 79.02%
Honey bee toxicity - 0.6804 68.04%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5148 51.48%
Fish aquatic toxicity + 0.9107 91.07%

Targets

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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 99.49% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.36% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.25% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 98.77% 83.82%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.54% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.50% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.74% 95.93%
CHEMBL4072 P07858 Cathepsin B 97.61% 93.67%
CHEMBL3837 P07711 Cathepsin L 96.98% 96.61%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 96.56% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.72% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.48% 95.56%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 95.32% 95.34%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 94.03% 92.88%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 93.75% 91.03%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.63% 94.66%
CHEMBL255 P29275 Adenosine A2b receptor 92.72% 98.59%
CHEMBL333 P08253 Matrix metalloproteinase-2 91.12% 96.31%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.60% 90.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.06% 96.90%
CHEMBL3401 O75469 Pregnane X receptor 89.17% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.00% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.88% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.38% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.37% 86.92%
CHEMBL3384 Q16512 Protein kinase N1 88.32% 80.71%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.63% 98.05%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 87.48% 96.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.38% 89.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 86.80% 92.29%
CHEMBL1949 P62937 Cyclophilin A 86.57% 98.57%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.37% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.76% 94.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 85.43% 90.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.11% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.82% 99.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.41% 95.50%
CHEMBL261 P00915 Carbonic anhydrase I 84.19% 96.76%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.17% 90.08%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 83.29% 88.33%
CHEMBL217 P14416 Dopamine D2 receptor 82.99% 95.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.93% 89.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.19% 93.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.10% 99.15%
CHEMBL5555 O00767 Acyl-CoA desaturase 82.06% 97.50%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.92% 92.32%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.68% 96.21%
CHEMBL340 P08684 Cytochrome P450 3A4 81.65% 91.19%
CHEMBL3729 P22748 Carbonic anhydrase IV 80.95% 99.23%
CHEMBL4208 P20618 Proteasome component C5 80.79% 90.00%

Plants that contains it

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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.
There are no matching plants.

Cross-Links

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PubChem 46883094
LOTUS LTS0269433
wikiData Q105158072