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Micropeptin KT1042

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 3d202808-5ad9-42e7-b3cd-aaf864fd507d
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2-[(2R)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H70N8O14/c1-7-29(4)45-52(73)60(6)39(26-31-11-9-8-10-12-31)48(69)58-43(28(2)3)53(74)75-30(5)44(59-46(67)36(21-23-41(54)65)55-49(70)40(64)27-33-15-19-35(63)20-16-33)50(71)57-38(25-32-13-17-34(62)18-14-32)47(68)56-37-22-24-42(66)61(45)51(37)72/h8-20,28-30,36-40,42-45,62-64,66H,7,21-27H2,1-6H3,(H2,54,65)(H,55,70)(H,56,68)(H,57,71)(H,58,69)(H,59,67)/t29-,30-,36+,37+,38+,39+,40-,42-,43+,44+,45+/m1/s1
InChI Key JRUSMDKOMMRBPY-RILALQOVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C53H70N8O14
Molecular Weight 1043.20 g/mol
Exact Mass 1042.50114894 g/mol
Topological Polar Surface Area (TPSA) 336.00 Ų
XlogP 3.10
Atomic LogP (AlogP) -0.04
H-Bond Acceptor 14
H-Bond Donor 10
Rotatable Bonds 16

Synonyms

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(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2-[(2R)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide
(2S)-N-((2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2-((2R)-butan-2-yl)-21-hydroxy-15-((4-hydroxyphenyl)methyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo(16.3.1)docosan-12-yl)-2-(((2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl)amino)pentanediamide
(2S)-N-((2S,5S,8S,11R,12S,15S,18S,21R)-5-Benzyl-2-((2R)-butan-2-yl)-6,13,16,21-tetrahydroxy-15-((4-hydroxyphenyl)methyl)-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo(16.3.1)docosa-6,13,16-trien-12-yl)-2-(((2R)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene)amino)pentanediimidate
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-Benzyl-2-[(2R)-butan-2-yl]-6,13,16,21-tetrahydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-{[(2R)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}pentanediimidate
(R)-N1-((1R,2R,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-2-((R)-sec-butyl)-21-hydroxy-15-(4-hydroxybenzyl)-8-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)-2-((R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido)pentanediamide
(R)-N1-((1R,2R,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-2-((R)-sec-butyl)-21-hydroxy-15-(4-hydroxybenzyl)-8-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)-2-((R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido)pentanediamide
RefChem:158736
CHEMBL2011684
CHEBI:204555
DTXSID601335474
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 KT1042

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6986 69.86%
Caco-2 - 0.8705 87.05%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Nucleus 0.3987 39.87%
OATP2B1 inhibitior - 0.7214 72.14%
OATP1B1 inhibitior + 0.8145 81.45%
OATP1B3 inhibitior + 0.9294 92.94%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9390 93.90%
BSEP inhibitior + 0.8810 88.10%
P-glycoprotein inhibitior + 0.7430 74.30%
P-glycoprotein substrate + 0.8863 88.63%
CYP3A4 substrate + 0.7325 73.25%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8324 83.24%
CYP3A4 inhibition - 0.7420 74.20%
CYP2C9 inhibition - 0.9065 90.65%
CYP2C19 inhibition - 0.8652 86.52%
CYP2D6 inhibition - 0.8872 88.72%
CYP1A2 inhibition - 0.9086 90.86%
CYP2C8 inhibition + 0.7483 74.83%
CYP inhibitory promiscuity - 0.9816 98.16%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6025 60.25%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9016 90.16%
Skin irritation - 0.7868 78.68%
Skin corrosion - 0.9261 92.61%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3844 38.44%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8863 88.63%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8232 82.32%
Acute Oral Toxicity (c) III 0.6763 67.63%
Estrogen receptor binding + 0.8004 80.04%
Androgen receptor binding + 0.7224 72.24%
Thyroid receptor binding + 0.6194 61.94%
Glucocorticoid receptor binding + 0.6325 63.25%
Aromatase binding + 0.6146 61.46%
PPAR gamma + 0.8101 81.01%
Honey bee toxicity - 0.7045 70.45%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.7445 74.45%

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 99.92% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.77% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 98.03% 90.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.00% 97.64%
CHEMBL4040 P28482 MAP kinase ERK2 95.70% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.31% 95.56%
CHEMBL4072 P07858 Cathepsin B 95.00% 93.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.97% 93.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.96% 99.17%
CHEMBL3837 P07711 Cathepsin L 93.86% 96.61%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.60% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.43% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.09% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.89% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.73% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.86% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.21% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.78% 95.89%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.51% 98.05%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.05% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.97% 94.45%
CHEMBL1949 P62937 Cyclophilin A 87.86% 98.57%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.68% 89.00%
CHEMBL2514 O95665 Neurotensin receptor 2 84.11% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.73% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.43% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.95% 91.19%
CHEMBL255 P29275 Adenosine A2b receptor 82.61% 98.59%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.10% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.97% 86.33%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 81.95% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.51% 95.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.25% 95.00%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 80.04% 95.48%

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 70691538
LOTUS LTS0273375
wikiData Q77386613