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(E,12S)-N-[(2R,3S,4S,5R,6S)-2-[(2R,3R,4R,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2S,3S,4R,5S)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-12-methyltetradec-2-enamide

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 fd4991f4-7666-4f10-8b47-1f5d857f5703
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines
IUPAC Name (E,12S)-N-[(2R,3S,4S,5R,6S)-2-[(2R,3R,4R,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2S,3S,4R,5S)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-12-methyltetradec-2-enamide
SMILES (Canonical) CCC(C)CCCCCCCCC=CC(=O)NC1C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)NC(=O)C)CC(C3C(C(C(O3)N4CCC(=O)NC4=O)O)O)O)O)O
SMILES (Isomeric) CC[C@H](C)CCCCCCCC/C=C/C(=O)N[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1O[C@@H]2[C@@H]([C@H]([C@H]([C@@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@H]3[C@H]([C@H]([C@H](O3)N4CCC(=O)NC4=O)O)O)O)O)O
InChI InChI=1S/C38H64N4O16/c1-4-19(2)13-11-9-7-5-6-8-10-12-14-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(3)44)30(50)29(49)23(18-43)56-36)17-21(45)34-32(52)33(53)35(57-34)42-16-15-25(47)41-38(42)54/h12,14,19,21-23,26-37,43,45,48-53H,4-11,13,15-18H2,1-3H3,(H,39,44)(H,40,46)(H,41,47,54)/b14-12+/t19-,21+,22-,23-,26+,27-,28-,29-,30+,31-,32-,33+,34-,35-,36+,37+/m0/s1
InChI Key LDJOYEHYNQBOME-IRJITCRSSA-N
Popularity 13 references in papers

Physical and Chemical Properties

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Molecular Formula C38H64N4O16
Molecular Weight 832.90 g/mol
Exact Mass 832.43173197 g/mol
Topological Polar Surface Area (TPSA) 306.00 Ų
XlogP 0.10

Synonyms

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RefChem:932284
51330-34-8
CHEBI:223977
(E,12S)-N-[(2R,3S,4S,5R,6S)-2-[(2R,3R,4R,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2S,3S,4R,5S)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-12-methyltetradec-2-enamide

2D Structure

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2D Structure of (E,12S)-N-[(2R,3S,4S,5R,6S)-2-[(2R,3R,4R,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2S,3S,4R,5S)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-12-methyltetradec-2-enamide

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 99.37% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.91% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.88% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.37% 91.11%
CHEMBL4588 P22894 Matrix metalloproteinase 8 98.16% 94.66%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.33% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.29% 96.38%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 93.35% 95.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.25% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.97% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.31% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.95% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.20% 93.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.52% 92.86%
CHEMBL1937 Q92769 Histone deacetylase 2 88.44% 94.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.01% 90.71%
CHEMBL5255 O00206 Toll-like receptor 4 87.94% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.11% 94.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.90% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.48% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 85.31% 98.59%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.97% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.87% 95.83%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.74% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.69% 89.50%
CHEMBL321 P14780 Matrix metalloproteinase 9 84.48% 92.12%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.23% 91.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.48% 96.47%
CHEMBL3524 P56524 Histone deacetylase 4 83.26% 92.97%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.66% 100.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.63% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.19% 95.89%
CHEMBL2514 O95665 Neurotensin receptor 2 81.57% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.60% 96.90%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.04% 82.50%

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 139589178
LOTUS LTS0190504
wikiData Q105150245