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Ethylmalonyl coenzyme A

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 e815a3a5-4616-427a-9762-fa59bd261658
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl thioesters > Acyl CoAs
IUPAC Name 2-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]butanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13?,14-,17-,18-,19+,23-/m1/s1
InChI Key VUGZQVCBBBEZQE-MIZDRFBCSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C26H42N7O19P3S
Molecular Weight 881.60 g/mol
Exact Mass 881.14690430 g/mol
Topological Polar Surface Area (TPSA) 426.00 Ų
XlogP -5.00
Atomic LogP (AlogP) -1.22
H-Bond Acceptor 20
H-Bond Donor 10
Rotatable Bonds 22

Synonyms

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6049-57-6
S-(hydrogen2-ethylpropanedioate)coenzymeA
2-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]butanoic acid
Ethylmalonyl Coenzyme A (sodium salt)
SCHEMBL24456
orb3022245
SCHEMBL29550834
C26H42N7O19P3S
DTXSID901346858
PubChem CID: 16757550; (Acyl-CoA); [M+H]+;
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Ethylmalonyl coenzyme A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8100 81.00%
Caco-2 - 0.8618 86.18%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.4107 41.07%
OATP2B1 inhibitior - 0.7190 71.90%
OATP1B1 inhibitior + 0.8637 86.37%
OATP1B3 inhibitior + 0.9322 93.22%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8349 83.49%
BSEP inhibitior + 0.7226 72.26%
P-glycoprotein inhibitior + 0.7411 74.11%
P-glycoprotein substrate + 0.7842 78.42%
CYP3A4 substrate + 0.7011 70.11%
CYP2C9 substrate - 0.5986 59.86%
CYP2D6 substrate - 0.8630 86.30%
CYP3A4 inhibition - 0.7237 72.37%
CYP2C9 inhibition - 0.7738 77.38%
CYP2C19 inhibition - 0.7494 74.94%
CYP2D6 inhibition - 0.8209 82.09%
CYP1A2 inhibition - 0.7906 79.06%
CYP2C8 inhibition + 0.7384 73.84%
CYP inhibitory promiscuity - 0.8780 87.80%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5344 53.44%
Eye corrosion - 0.9804 98.04%
Eye irritation - 0.9032 90.32%
Skin irritation - 0.7584 75.84%
Skin corrosion - 0.9174 91.74%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3921 39.21%
Micronuclear + 0.9100 91.00%
Hepatotoxicity - 0.5348 53.48%
skin sensitisation - 0.8373 83.73%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.9078 90.78%
Acute Oral Toxicity (c) III 0.5316 53.16%
Estrogen receptor binding + 0.8114 81.14%
Androgen receptor binding + 0.6736 67.36%
Thyroid receptor binding + 0.6175 61.75%
Glucocorticoid receptor binding + 0.6872 68.72%
Aromatase binding + 0.6919 69.19%
PPAR gamma + 0.7395 73.95%
Honey bee toxicity - 0.6629 66.29%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9354 93.54%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.46% 96.09%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 97.94% 80.33%
CHEMBL2581 P07339 Cathepsin D 97.10% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.31% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.20% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 94.46% 90.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.00% 89.34%
CHEMBL1914 P06276 Butyrylcholinesterase 92.83% 95.00%
CHEMBL3401 O75469 Pregnane X receptor 92.69% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.04% 96.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.86% 93.10%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.70% 96.90%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.04% 97.29%
CHEMBL1881 P43116 Prostanoid EP2 receptor 86.85% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.23% 91.11%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.31% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.22% 89.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.21% 82.50%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 81.37% 100.00%
CHEMBL3663 P62993 Growth factor receptor-bound protein 2 80.84% 90.00%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 80.78% 95.39%

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 16757550
LOTUS LTS0206685
wikiData Q105297222