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benzoylacetyl-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 a8027475-8da9-4812-beda-0e7c778ccd6a
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl thioesters > Acyl CoAs > 3-oxo-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] 3-oxo-3-phenylpropanethioate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1
InChI Key NHDPIYICCBKNNJ-FUEUKBNZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H42N7O18P3S
Molecular Weight 913.70 g/mol
Exact Mass 913.15198968 g/mol
Topological Polar Surface Area (TPSA) 406.00 Ų
XlogP -4.10
Atomic LogP (AlogP) -0.06
H-Bond Acceptor 20
H-Bond Donor 9
Rotatable Bonds 22

Synonyms

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Benzoylacetyl-Coenzyme A
3-oxo-3-phenylpropionyl-CoA
3-oxo-3-phenylpropionyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxo-3-phenylpropanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] 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] 3-oxo-3-phenylpropanethioate
Benzoyl acetyl-CoA; (Acyl-CoA); [M+H]+;
Benzoylacetyl coenzyme A
SCHEMBL379992
SCHEMBL31122368
CHEBI:27388
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of benzoylacetyl-CoA

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8623 86.23%
Caco-2 - 0.8585 85.85%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Lysosomes 0.3565 35.65%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.8694 86.94%
OATP1B3 inhibitior + 0.9347 93.47%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8099 80.99%
BSEP inhibitior + 0.7871 78.71%
P-glycoprotein inhibitior + 0.7472 74.72%
P-glycoprotein substrate + 0.8025 80.25%
CYP3A4 substrate + 0.7143 71.43%
CYP2C9 substrate - 0.5965 59.65%
CYP2D6 substrate - 0.8611 86.11%
CYP3A4 inhibition - 0.5751 57.51%
CYP2C9 inhibition - 0.7703 77.03%
CYP2C19 inhibition - 0.7753 77.53%
CYP2D6 inhibition - 0.8337 83.37%
CYP1A2 inhibition - 0.8245 82.45%
CYP2C8 inhibition + 0.8070 80.70%
CYP inhibitory promiscuity - 0.8756 87.56%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5331 53.31%
Eye corrosion - 0.9815 98.15%
Eye irritation - 0.9027 90.27%
Skin irritation - 0.7585 75.85%
Skin corrosion - 0.9190 91.90%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6603 66.03%
Micronuclear + 0.9600 96.00%
Hepatotoxicity - 0.5223 52.23%
skin sensitisation - 0.8380 83.80%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7976 79.76%
Acute Oral Toxicity (c) III 0.5371 53.71%
Estrogen receptor binding + 0.7926 79.26%
Androgen receptor binding + 0.7025 70.25%
Thyroid receptor binding + 0.6184 61.84%
Glucocorticoid receptor binding + 0.6791 67.91%
Aromatase binding + 0.6487 64.87%
PPAR gamma + 0.7527 75.27%
Honey bee toxicity - 0.6710 67.10%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9126 91.26%

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 98.70% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 97.54% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.11% 99.17%
CHEMBL2581 P07339 Cathepsin D 96.55% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 96.24% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 94.48% 94.73%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 92.67% 80.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.96% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.60% 96.00%
CHEMBL2535 P11166 Glucose transporter 88.77% 98.75%
CHEMBL3902 P09211 Glutathione S-transferase Pi 87.44% 93.81%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.41% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.92% 89.34%
CHEMBL3891 P07384 Calpain 1 86.07% 93.04%
CHEMBL5028 O14672 ADAM10 85.59% 97.50%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.91% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.53% 95.56%
CHEMBL1914 P06276 Butyrylcholinesterase 81.79% 95.00%
CHEMBL226 P30542 Adenosine A1 receptor 81.69% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.07% 86.33%
CHEMBL3234 P08631 Tyrosine-protein kinase HCK 80.71% 88.89%

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.
Prunus persica

Cross-Links

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PubChem 9543204
NPASS NPC66607