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choloyl-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 bf61c056-642a-40c9-87c4-63b65a59d6e0
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl thioesters > Acyl CoAs > 2,3,4-saturated fatty 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] (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanethioate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/t23-,24+,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1
InChI Key ZKWNOTQHFKYUNU-JGCIYWTLSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C45H74N7O20P3S
Molecular Weight 1158.10 g/mol
Exact Mass 1157.39221994 g/mol
Topological Polar Surface Area (TPSA) 450.00 Ų
XlogP -1.90
Atomic LogP (AlogP) 2.04
H-Bond Acceptor 22
H-Bond Donor 12
Rotatable Bonds 23

Synonyms

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Cholyl-coenzyme A
Choloyl-coenzyme A
cholyl-CoA
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanoyl-CoA
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-one-CoA
3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl-coenzyme A
S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)-CoA
3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl-CoA
Cholanoyl Coenzyme A
Coenzyme A, S-cholate
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of choloyl-CoA

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8524 85.24%
Caco-2 - 0.8587 85.87%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.3788 37.88%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8006 80.06%
OATP1B3 inhibitior + 0.9318 93.18%
MATE1 inhibitior - 0.8623 86.23%
OCT2 inhibitior - 0.8099 80.99%
BSEP inhibitior + 0.9289 92.89%
P-glycoprotein inhibitior + 0.7424 74.24%
P-glycoprotein substrate + 0.8475 84.75%
CYP3A4 substrate + 0.7640 76.40%
CYP2C9 substrate - 0.5985 59.85%
CYP2D6 substrate - 0.8571 85.71%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.7385 73.85%
CYP2C19 inhibition - 0.7366 73.66%
CYP2D6 inhibition - 0.8317 83.17%
CYP1A2 inhibition - 0.8249 82.49%
CYP2C8 inhibition + 0.8408 84.08%
CYP inhibitory promiscuity - 0.8679 86.79%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5450 54.50%
Eye corrosion - 0.9805 98.05%
Eye irritation - 0.8974 89.74%
Skin irritation - 0.7600 76.00%
Skin corrosion - 0.9176 91.76%
Ames mutagenesis + 0.5049 50.49%
Human Ether-a-go-go-Related Gene inhibition + 0.6472 64.72%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.5602 56.02%
skin sensitisation - 0.8391 83.91%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7923 79.23%
Acute Oral Toxicity (c) III 0.5474 54.74%
Estrogen receptor binding + 0.6761 67.61%
Androgen receptor binding + 0.7592 75.92%
Thyroid receptor binding + 0.6640 66.40%
Glucocorticoid receptor binding + 0.7552 75.52%
Aromatase binding + 0.7103 71.03%
PPAR gamma + 0.7870 78.70%
Honey bee toxicity - 0.6170 61.70%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9545 95.45%

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 99.74% 96.09%
CHEMBL1914 P06276 Butyrylcholinesterase 97.75% 95.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.33% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.06% 95.93%
CHEMBL2581 P07339 Cathepsin D 97.05% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.90% 99.23%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 96.23% 80.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.65% 97.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 95.52% 98.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.75% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.53% 97.29%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.49% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.97% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.26% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.14% 93.10%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 92.14% 99.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.85% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.58% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.52% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.28% 90.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.50% 96.90%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 89.37% 98.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.22% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.54% 89.34%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.16% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 88.12% 94.73%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.26% 91.03%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.82% 82.50%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 86.57% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 85.42% 100.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 84.44% 82.86%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 84.32% 94.01%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.03% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 83.90% 90.17%
CHEMBL220 P22303 Acetylcholinesterase 83.26% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.10% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 82.78% 92.50%
CHEMBL5028 O14672 ADAM10 82.48% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.03% 93.56%
CHEMBL3891 P07384 Calpain 1 82.00% 93.04%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.95% 92.86%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.71% 97.14%
CHEMBL2535 P11166 Glucose transporter 80.51% 98.75%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.35% 89.62%

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 644071
LOTUS LTS0122308
wikiData Q27098074