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Leucomycin A4

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 fed07e73-cb6d-4e33-becd-d6054e38ae88
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate
SMILES (Canonical) CCCC(=O)OC1C(OC(CC1(C)O)OC2C(OC(C(C2N(C)C)O)OC3C(CC(C(C=CC=CCC(OC(=O)CC(C3OC)OC(=O)C)C)O)C)CC=O)C)C
SMILES (Isomeric) CCCC(=O)O[C@H]1[C@@H](O[C@H](C[C@@]1(C)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2N(C)C)O)O[C@H]3[C@H](C[C@H]([C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]3OC)OC(=O)C)C)O)C)CC=O)C)C
InChI InChI=1S/C41H67NO15/c1-11-15-31(46)55-39-26(5)52-33(22-41(39,7)49)56-36-25(4)53-40(35(48)34(36)42(8)9)57-37-28(18-19-43)20-23(2)29(45)17-14-12-13-16-24(3)51-32(47)21-30(38(37)50-10)54-27(6)44/h12-14,17,19,23-26,28-30,33-40,45,48-49H,11,15-16,18,20-22H2,1-10H3/b13-12+,17-14+/t23-,24-,25-,26+,28+,29+,30-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1
InChI Key XVTMRUKLMXPAKO-RXUUKHTDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H67NO15
Molecular Weight 814.00 g/mol
Exact Mass 813.45107043 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 2.50

Synonyms

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18361-46-1
BP88W7ZP3A
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate
DTXSID501317663
((2S,3S,4R,6S)-6-((2R,3S,4R,5R,6S)-6-(((4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl)oxy)-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy-4-hydroxy-2,4-dimethyloxan-3-yl) butanoate
RefChem:153089
DTXCID701747468
Leukomycin A4
Josamycin EP Impurity A
UNII-BP88W7ZP3A
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Leucomycin A4

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.92% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.48% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.31% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.83% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.03% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.95% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 92.94% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.83% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.05% 86.33%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 88.42% 91.83%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.68% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.27% 92.94%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.14% 92.62%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.57% 97.28%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.41% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.80% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.64% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 84.21% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.15% 97.09%
CHEMBL202 P00374 Dihydrofolate reductase 82.79% 89.92%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.90% 93.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.89% 97.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.44% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 80.85% 90.17%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.41% 82.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.28% 85.14%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.12% 91.24%

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 5282323
LOTUS LTS0163024
wikiData Q27116281