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N-[1-[4-[5-(1,2-dihydroxyethyl)-3-[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-4-hydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-16-methylheptadecan-2-yl]-2-hydroxytetracosanamide;N-[1-[4-[5-(1,2-dihydroxyethyl)-3-[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-4-hydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-15-methylhexadecan-2-yl]-2-hydroxypentacosanamide

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 3a0c16f3-437f-41a1-87f6-2de4108b7389
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name N-[1-[4-[5-(1,2-dihydroxyethyl)-3-[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-4-hydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-16-methylheptadecan-2-yl]-2-hydroxytetracosanamide;N-[1-[4-[5-(1,2-dihydroxyethyl)-3-[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-4-hydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-15-methylhexadecan-2-yl]-2-hydroxypentacosanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/2C60H115NO20/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-35-43(66)57(75)61-41(47(69)42(65)34-31-28-25-23-20-21-24-27-30-33-40(2)3)39-76-58-52(74)55(48(70)46(38-64)77-58)80-60-56(51(73)54(79-60)45(68)37-63)81-59-50(72)49(71)53(78-59)44(67)36-62;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-43(66)57(75)61-41(47(69)42(65)34-31-28-25-23-22-24-27-30-33-40(2)3)39-76-58-52(74)55(48(70)46(38-64)77-58)80-60-56(51(73)54(79-60)45(68)37-63)81-59-50(72)49(71)53(78-59)44(67)36-62/h2*40-56,58-60,62-74H,4-39H2,1-3H3,(H,61,75)
InChI Key SKAVSOKIVSAMSN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C120H230N2O40
Molecular Weight 2341.10 g/mol
Exact Mass 2340.6058450 g/mol
Topological Polar Surface Area (TPSA) 695.00 Ų
XlogP 0.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[1-[4-[5-(1,2-dihydroxyethyl)-3-[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-4-hydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-16-methylheptadecan-2-yl]-2-hydroxytetracosanamide;N-[1-[4-[5-(1,2-dihydroxyethyl)-3-[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-4-hydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-15-methylhexadecan-2-yl]-2-hydroxypentacosanamide

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 98.79% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.78% 97.29%
CHEMBL4040 P28482 MAP kinase ERK2 97.65% 83.82%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 97.33% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.57% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.43% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.03% 99.17%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.44% 98.05%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 94.06% 95.58%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.89% 96.38%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 93.25% 91.24%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.49% 91.11%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 92.04% 90.24%
CHEMBL3401 O75469 Pregnane X receptor 91.39% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.33% 96.47%
CHEMBL5255 O00206 Toll-like receptor 4 91.08% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.04% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.78% 94.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.47% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.37% 97.21%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.48% 92.08%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.27% 95.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.03% 92.88%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.63% 91.81%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 87.49% 92.29%
CHEMBL230 P35354 Cyclooxygenase-2 87.24% 89.63%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 87.13% 85.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.57% 97.25%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.43% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.42% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.02% 90.71%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.73% 82.50%
CHEMBL2514 O95665 Neurotensin receptor 2 84.24% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.69% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.31% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.00% 96.00%
CHEMBL226 P30542 Adenosine A1 receptor 82.98% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 82.94% 90.17%
CHEMBL2885 P07451 Carbonic anhydrase III 82.31% 87.45%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.08% 94.66%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.10% 98.75%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.60% 92.78%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.02% 89.00%

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 163196146
LOTUS LTS0072476
wikiData Q105254705