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Tunicamycin A2

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 cf31c861-e725-4d3f-8121-77fa784bbbc5
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines
IUPAC Name (E)-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]tetradec-2-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H60N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(2)43)29(49)28(48)22(18-42)55-35)17-20(44)33-31(51)32(52)34(56-33)41-16-15-24(46)40-37(41)53/h13-16,20-22,25-36,42,44,47-52H,3-12,17-18H2,1-2H3,(H,38,43)(H,39,45)(H,40,46,53)/b14-13+/t20-,21-,22-,25-,26-,27+,28-,29-,30-,31+,32-,33-,34-,35-,36+/m1/s1
InChI Key MMDMXWRRAOLMDC-ZNZAGFTISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H60N4O16
Molecular Weight 816.90 g/mol
Exact Mass 816.40043184 g/mol
Topological Polar Surface Area (TPSA) 306.00 Ų
XlogP 0.00

Synonyms

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CHEBI:64246
(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]tetradec-2-enamide
(2E)-N-((2S,3R,4R,5R,6R)-2-(((2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-6-((2R)-2-((2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)-2-hydroxyethyl)-4,5-dihydroxytetrahydro-2H-pyran-3-yl)tetradec-2-enamide
(5'R)-5'-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(11)-2,6-dideoxy-2-(tetradec-2-enamido)-beta-D-galactopyranos-6-yl)uridine
(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(11)-2,6-dideoxy-2-(tetradec-2-enamido)-beta-D-galactopyranos-6-yl]uridine
(E)-N-((2S,3R,4R,5R,6R)-2-((2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-6-((2R)-2-((2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl)-4,5-dihydroxyoxan-3-yl)tetradec-2-enamide
(E)-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]tetradec-2-enamide
RefChem:192544
(2E)-N-((2S,3R,4R,5R,6R)-2-(((2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-6-((2R)-2-((2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)-2-hydroxyethyl)-4,5-dihydroxytetrahydro-2H-pyran-3-yl)tetradec-2-enamide;(5'R)-5'-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(11)-2,6-dideoxy-2-(tetradec-2-enamido)-beta-D-galactopyranos-6-yl)uridine
(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]tetradec-2-enamide;(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(11)-2,6-dideoxy-2-(tetradec-2-enamido)-beta-D-galactopyranos-6-yl]uridine
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Tunicamycin A2

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 99.33% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.25% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.92% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.75% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.07% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 92.60% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.41% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.30% 93.56%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.87% 95.00%
CHEMBL255 P29275 Adenosine A2b receptor 88.97% 98.59%
CHEMBL5255 O00206 Toll-like receptor 4 86.59% 92.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.60% 95.83%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.33% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.20% 94.33%
CHEMBL2123 P51582 Pyrimidinergic receptor P2Y4 84.36% 93.39%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.07% 96.00%
CHEMBL1781 P11387 DNA topoisomerase I 82.14% 97.00%
CHEMBL256 P0DMS8 Adenosine A3 receptor 82.08% 95.93%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.26% 92.08%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.17% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.70% 92.86%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.52% 99.23%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.06% 89.62%

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 56927833
LOTUS LTS0147351
wikiData Q27133154