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[(3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(4S,5S)-26-[5-(dimethylamino)pentylamino]-5-hydroxy-2-methyl-13,26-dioxohexacosan-4-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate

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 9d12b349-f0e4-43e7-b8ec-36186c2153d2
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(4S,5S)-26-[5-(dimethylamino)pentylamino]-5-hydroxy-2-methyl-13,26-dioxohexacosan-4-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C62H108N2O24/c1-38(2)33-46(44(70)29-23-18-15-17-22-28-43(69)27-21-16-13-11-9-10-12-14-19-24-30-50(72)63-31-25-20-26-32-64(7)8)85-61-57(88-60-53(75)51(73)47(35-78-60)81-39(3)65)55(45(71)34-77-61)87-59-54(76)52(74)48(36-79-59)86-62-58(84-42(6)68)56(83-41(5)67)49(37-80-62)82-40(4)66/h38,44-49,51-62,70-71,73-76H,9-37H2,1-8H3,(H,63,72)/t44-,45+,46-,47-,48+,49-,51-,52-,53+,54+,55-,56-,57+,58+,59-,60-,61-,62-/m0/s1
InChI Key ZUDNUEGJIPHGDN-ZKUQODOLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C62H108N2O24
Molecular Weight 1265.50 g/mol
Exact Mass 1264.72920232 g/mol
Topological Polar Surface Area (TPSA) 350.00 Ų
XlogP 4.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(4S,5S)-26-[5-(dimethylamino)pentylamino]-5-hydroxy-2-methyl-13,26-dioxohexacosan-4-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate

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
CHEMBL2581 P07339 Cathepsin D 99.69% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.67% 83.82%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 99.57% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.01% 91.11%
CHEMBL2179 P04062 Beta-glucocerebrosidase 98.59% 85.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.52% 96.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.40% 93.10%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 97.15% 95.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.92% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 96.25% 96.47%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.94% 90.08%
CHEMBL1829 O15379 Histone deacetylase 3 94.84% 95.00%
CHEMBL325 Q13547 Histone deacetylase 1 94.71% 95.92%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 94.66% 96.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.74% 95.89%
CHEMBL2514 O95665 Neurotensin receptor 2 92.65% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.02% 96.77%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 92.01% 94.33%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.91% 97.29%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 91.17% 98.75%
CHEMBL5255 O00206 Toll-like receptor 4 91.15% 92.50%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 90.84% 89.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.05% 89.00%
CHEMBL237 P41145 Kappa opioid receptor 89.89% 98.10%
CHEMBL340 P08684 Cytochrome P450 3A4 89.68% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.19% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.93% 90.17%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 88.61% 95.36%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.20% 94.66%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.93% 96.90%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.89% 91.24%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.86% 97.50%
CHEMBL1937 Q92769 Histone deacetylase 2 86.38% 94.75%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 86.02% 97.50%
CHEMBL2996 Q05655 Protein kinase C delta 85.95% 97.79%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.68% 98.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.49% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.42% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.93% 90.71%
CHEMBL1075317 P61964 WD repeat-containing protein 5 84.91% 96.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.01% 93.56%
CHEMBL1914 P06276 Butyrylcholinesterase 83.00% 95.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.93% 97.47%
CHEMBL321 P14780 Matrix metalloproteinase 9 82.72% 92.12%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.76% 82.50%
CHEMBL3401 O75469 Pregnane X receptor 81.07% 94.73%
CHEMBL5028 O14672 ADAM10 81.01% 97.50%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.85% 89.44%
CHEMBL3629 P68400 Casein kinase II alpha 80.20% 98.89%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 80.14% 92.26%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.00% 98.05%

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 10374189
LOTUS LTS0085511
wikiData Q105383528