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2,4-Dichlorobenzoyl-CoA

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 aa0c88d9-5e02-40aa-a04f-cb42c3d283ba
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl thioesters > Acyl CoAs
IUPAC Name S-[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]ethyl] 2,4-dichlorobenzenecarbothioate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H38Cl2N7O17P3S/c1-28(2,22(40)25(41)33-6-5-18(38)32-7-8-58-27(42)15-4-3-14(29)9-16(15)30)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)37-13-36-19-23(31)34-12-35-24(19)37/h3-4,9,12-13,17,20-22,26,39-40H,5-8,10-11H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t17-,20-,21-,22+,26-/m1/s1
InChI Key MBVYUVNTXZVQRL-TYHXJLICSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C28H38Cl2N7O17P3S
Molecular Weight 940.50 g/mol
Exact Mass 939.0634803 g/mol
Topological Polar Surface Area (TPSA) 389.00 Ų
XlogP -2.70
Atomic LogP (AlogP) 1.29
H-Bond Acceptor 19
H-Bond Donor 9
Rotatable Bonds 20

Synonyms

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2,4-dichlorobenzoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2,4-dichlorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
S-[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]ethyl] 2,4-dichlorobenzenecarbothioate
2,4-Dichlorobenzoyl-CoA; (Acyl-CoA); [M+H]+;
orb3022262
SCHEMBL2929838
SCHEMBL29741368
CHEBI:15470
C06671
Q27089454
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 2,4-Dichlorobenzoyl-CoA

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9393 93.93%
Caco-2 - 0.8597 85.97%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.3912 39.12%
OATP2B1 inhibitior - 0.7173 71.73%
OATP1B1 inhibitior + 0.8737 87.37%
OATP1B3 inhibitior + 0.9348 93.48%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7099 70.99%
BSEP inhibitior + 0.7813 78.13%
P-glycoprotein inhibitior + 0.7470 74.70%
P-glycoprotein substrate + 0.7865 78.65%
CYP3A4 substrate + 0.7287 72.87%
CYP2C9 substrate - 0.6002 60.02%
CYP2D6 substrate - 0.8654 86.54%
CYP3A4 inhibition + 0.6449 64.49%
CYP2C9 inhibition - 0.6548 65.48%
CYP2C19 inhibition - 0.6859 68.59%
CYP2D6 inhibition - 0.7955 79.55%
CYP1A2 inhibition - 0.7557 75.57%
CYP2C8 inhibition + 0.8238 82.38%
CYP inhibitory promiscuity - 0.7174 71.74%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.5158 51.58%
Eye corrosion - 0.9800 98.00%
Eye irritation - 0.9022 90.22%
Skin irritation - 0.7520 75.20%
Skin corrosion - 0.9175 91.75%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4772 47.72%
Micronuclear + 0.9600 96.00%
Hepatotoxicity + 0.5402 54.02%
skin sensitisation - 0.8291 82.91%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6847 68.47%
Acute Oral Toxicity (c) III 0.5595 55.95%
Estrogen receptor binding + 0.7727 77.27%
Androgen receptor binding + 0.7016 70.16%
Thyroid receptor binding + 0.6140 61.40%
Glucocorticoid receptor binding + 0.6581 65.81%
Aromatase binding + 0.6759 67.59%
PPAR gamma + 0.7401 74.01%
Honey bee toxicity - 0.6402 64.02%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5538 55.38%
Fish aquatic toxicity + 0.9654 96.54%

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 99.04% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 98.34% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 97.98% 89.34%
CHEMBL3979 Q03181 Peroxisome proliferator-activated receptor delta 95.03% 93.95%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 94.98% 92.29%
CHEMBL2581 P07339 Cathepsin D 94.74% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.71% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.71% 95.17%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 94.34% 80.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 93.10% 96.90%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 93.01% 89.62%
CHEMBL4208 P20618 Proteasome component C5 92.11% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.85% 96.00%
CHEMBL5957 P21589 5'-nucleotidase 91.67% 97.78%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.04% 99.17%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 90.63% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.47% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.46% 94.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 90.39% 95.78%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.39% 97.21%
CHEMBL3902 P09211 Glutathione S-transferase Pi 88.07% 93.81%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.98% 93.10%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.59% 96.95%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 86.85% 88.84%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 86.54% 94.01%
CHEMBL221 P23219 Cyclooxygenase-1 86.09% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 85.23% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.98% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.42% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.36% 95.89%
CHEMBL1914 P06276 Butyrylcholinesterase 83.41% 95.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 83.35% 82.86%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.96% 98.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.93% 97.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.65% 96.61%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 81.68% 100.00%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 81.61% 99.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.77% 90.71%
CHEMBL2535 P11166 Glucose transporter 80.54% 98.75%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.13% 94.42%

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 9543105
LOTUS LTS0081280
wikiData Q27089454