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Micropeptin MM836

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 abf34e26-6823-43f3-b23c-5a44974878f0
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-8-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide
SMILES (Canonical) CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)N1)CC3=CC=CC=C3)C)CC4=CC=CC=C4)O)CC(C)C)NC(=O)C(CO)O)C
SMILES (Isomeric) CC[C@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=CC=C3)C)CC4=CC=CC=C4)O)CC(C)C)NC(=O)[C@@H](CO)O)C
InChI InChI=1S/C43H60N6O11/c1-7-25(4)35-43(59)60-26(5)36(47-39(55)33(51)23-50)40(56)45-30(20-24(2)3)37(53)44-29-18-19-34(52)49(41(29)57)32(22-28-16-12-9-13-17-28)42(58)48(6)31(38(54)46-35)21-27-14-10-8-11-15-27/h8-17,24-26,29-36,50-52H,7,18-23H2,1-6H3,(H,44,53)(H,45,56)(H,46,54)(H,47,55)/t25-,26+,29-,30-,31-,32-,33+,34+,35-,36-/m0/s1
InChI Key SCXNOQFFIUQBPJ-QSKNANTQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H60N6O11
Molecular Weight 837.00 g/mol
Exact Mass 836.43200675 g/mol
Topological Polar Surface Area (TPSA) 244.00 Ų
XlogP 3.50
Atomic LogP (AlogP) -0.06
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

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DTXSID201334129

2D Structure

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2D Structure of Micropeptin MM836

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8211 82.11%
Caco-2 - 0.8708 87.08%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.4846 48.46%
OATP2B1 inhibitior - 0.5743 57.43%
OATP1B1 inhibitior + 0.8272 82.72%
OATP1B3 inhibitior + 0.9042 90.42%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8559 85.59%
P-glycoprotein inhibitior + 0.7463 74.63%
P-glycoprotein substrate + 0.8607 86.07%
CYP3A4 substrate + 0.6962 69.62%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8471 84.71%
CYP3A4 inhibition - 0.6538 65.38%
CYP2C9 inhibition - 0.8270 82.70%
CYP2C19 inhibition - 0.8535 85.35%
CYP2D6 inhibition - 0.9069 90.69%
CYP1A2 inhibition - 0.9343 93.43%
CYP2C8 inhibition + 0.5609 56.09%
CYP inhibitory promiscuity - 0.9790 97.90%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6455 64.55%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9188 91.88%
Skin irritation - 0.7891 78.91%
Skin corrosion - 0.9326 93.26%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3815 38.15%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8854 88.54%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6865 68.65%
Acute Oral Toxicity (c) III 0.6668 66.68%
Estrogen receptor binding + 0.8412 84.12%
Androgen receptor binding + 0.6913 69.13%
Thyroid receptor binding + 0.5890 58.90%
Glucocorticoid receptor binding + 0.7010 70.10%
Aromatase binding + 0.5526 55.26%
PPAR gamma + 0.8044 80.44%
Honey bee toxicity - 0.7687 76.87%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.7512 75.12%

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 99.82% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 98.69% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.52% 96.09%
CHEMBL4072 P07858 Cathepsin B 96.01% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.49% 95.56%
CHEMBL333 P08253 Matrix metalloproteinase-2 90.83% 96.31%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.43% 97.64%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.77% 97.25%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 89.34% 88.42%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.18% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.51% 97.14%
CHEMBL221 P23219 Cyclooxygenase-1 87.51% 90.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.36% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.28% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.59% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.36% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.28% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.92% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.87% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.76% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.66% 85.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.44% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.65% 91.11%
CHEMBL1949 P62937 Cyclophilin A 82.62% 98.57%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.40% 100.00%
CHEMBL3837 P07711 Cathepsin L 80.97% 96.61%
CHEMBL321 P14780 Matrix metalloproteinase 9 80.51% 92.12%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.15% 97.09%

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 50923793
LOTUS LTS0221655
wikiData Q75064804