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Melithiazol K

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 8a2b7525-bfa1-4a05-99b0-6e4ec83a4085
Taxonomy Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles
IUPAC Name methyl (2E,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-(2-methyloxiran-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate
SMILES (Canonical) CC(C(C=CC1=CSC(=N1)C2CSC(=N2)C3(CO3)C)OC)C(=CC(=O)OC)OC
SMILES (Isomeric) CC(C(/C=C/C1=CSC(=N1)C2CSC(=N2)C3(CO3)C)OC)/C(=C\C(=O)OC)/OC
InChI InChI=1S/C20H26N2O5S2/c1-12(16(25-4)8-17(23)26-5)15(24-3)7-6-13-9-28-18(21-13)14-10-29-19(22-14)20(2)11-27-20/h6-9,12,14-15H,10-11H2,1-5H3/b7-6+,16-8+
InChI Key ZJXYLBWVBXQTFS-QICXOPSUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H26N2O5S2
Molecular Weight 438.60 g/mol
Exact Mass 438.12831428 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 2.00

Synonyms

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methyl (2E,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-(2-methyloxiran-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate
methyl (2E,6E)-3,5-dimethoxy-4-methyl-7-(2-(2-(2-methyloxiran-2-yl)-4,5-dihydro-1,3-thiazol-4-yl)-1,3-thiazol-4-yl)hepta-2,6-dienoate
Methyl (2E,6E)-3,5-dimethoxy-4-methyl-7-(2-(2-(2-methyloxiran-2-yl)-4,5-dihydro-1,3-thiazol-4-yl)-1,3-thiazol-4-yl)hepta-2,6-dienoic acid
Methyl (2E,6E)-3,5-dimethoxy-4-methyl-7-{2-[2-(2-methyloxiran-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazol-4-yl}hepta-2,6-dienoic acid
RefChem:156387
CHEBI:199956

2D Structure

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2D Structure of Melithiazol K

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.59% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.37% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.72% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.76% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.49% 94.45%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.45% 95.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.69% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.96% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.03% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.79% 95.56%
CHEMBL2581 P07339 Cathepsin D 85.32% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 84.86% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.85% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.47% 92.62%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.84% 97.53%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.39% 93.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.21% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 10550996
LOTUS LTS0081460
wikiData Q75068619