Isovaleryl-CoA

Details

• Internal ID: 3487424f-7282-496c-bf62-d8d7f539d7a1
• 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] 3-methylbutanethioate
• InChI: InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1
• InChI Key: UYVZIWWBJMYRCD-ZMHDXICWSA-N
• Popularity: 45 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₄N₇O₁₇P₃S
• Molecular Weight: 851.70 g/mol
• Exact Mass: 851.17272513 g/mol
• Topological Polar Surface Area (TPSA): 389.00 Ų
• XlogP: -4.30
• Atomic LogP (AlogP): -0.29
• H-Bond Acceptor: 19
• H-Bond Donor: 9
• Rotatable Bonds: 21

Synonyms

• isovaleryl-coenzyme A
• 3-methylbutyryl-CoA
• 3-methylbutanoyl-CoA
• 3-methylbutyryl-coenzyme A
• 3-Methylbutanoyl-Coenzyme A
• beta-Methylbutyryl-CoA
• beta-methylbutanoyl-CoA
• 6244-91-3
• beta-methylbutyryl-coenzyme A
• beta-methylbutanoyl-coenzyme A
• Isovaleryl coenzyme A
• S-(3-methylbutanoate) coenzyme A
• 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
• Isovaleryl CoA
• S-isovalerate CoA
• IVC
• S-(3-Methylbutanoate
• Coenzyme A, isovaleryl-
• S-isovalerate Coenzyme A
• S-(3-Methylbutanoic acid
• SCHEMBL850285
• CHEBI:15487
• DTXSID50978008
• UYVZIWWBJMYRCD-ZMHDXICWSA-N
• Coenzyme A, S-(3-methylbutanoate)
• LMFA07050336
• 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-methylbutanethioate
• C02939
• Q3066403
• S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 3-methylbutanethioate (non-preferred name)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8318	83.18%
Caco-2	-	0.8608	86.08%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Lysosomes	0.3527	35.27%
OATP2B1 inhibitior	-	0.7179	71.79%
OATP1B1 inhibitior	+	0.8693	86.93%
OATP1B3 inhibitior	+	0.9346	93.46%
MATE1 inhibitior	-	0.8623	86.23%
OCT2 inhibitior	-	0.8599	85.99%
BSEP inhibitior	+	0.8243	82.43%
P-glycoprotein inhibitior	+	0.7401	74.01%
P-glycoprotein substrate	+	0.8032	80.32%
CYP3A4 substrate	+	0.7114	71.14%
CYP2C9 substrate	-	0.5985	59.85%
CYP2D6 substrate	-	0.8571	85.71%
CYP3A4 inhibition	-	0.6720	67.20%
CYP2C9 inhibition	-	0.7918	79.18%
CYP2C19 inhibition	-	0.7752	77.52%
CYP2D6 inhibition	-	0.8437	84.37%
CYP1A2 inhibition	-	0.8276	82.76%
CYP2C8 inhibition	+	0.7127	71.27%
CYP inhibitory promiscuity	-	0.9151	91.51%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5310	53.10%
Eye corrosion	-	0.9809	98.09%
Eye irritation	-	0.9047	90.47%
Skin irritation	-	0.7578	75.78%
Skin corrosion	-	0.9176	91.76%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4049	40.49%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.5152	51.52%
skin sensitisation	-	0.8371	83.71%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.7612	76.12%
Acute Oral Toxicity (c)	III	0.5440	54.40%
Estrogen receptor binding	+	0.7953	79.53%
Androgen receptor binding	+	0.6581	65.81%
Thyroid receptor binding	+	0.6001	60.01%
Glucocorticoid receptor binding	+	0.7066	70.66%
Aromatase binding	+	0.6835	68.35%
PPAR gamma	+	0.7340	73.40%
Honey bee toxicity	-	0.6828	68.28%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8651	86.51%

Targets

Proven Targets:

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	99.44%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.53%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.91%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.64%	89.34%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.61%	99.23%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	95.54%	80.33%
CHEMBL3401	O75469	Pregnane X receptor	95.16%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.79%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.62%	91.11%
CHEMBL1914	P06276	Butyrylcholinesterase	93.91%	95.00%
CHEMBL226	P30542	Adenosine A1 receptor	90.12%	95.93%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.88%	96.90%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.29%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.90%	89.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.15%	93.10%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.87%	98.05%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.67%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.50%	90.71%
CHEMBL3979	Q03181	Peroxisome proliferator-activated receptor delta	84.23%	93.95%
CHEMBL3891	P07384	Calpain 1	83.79%	93.04%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.03%	96.47%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	83.01%	100.00%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	82.58%	88.84%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.46%	82.50%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.44%	98.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.77%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.76%	94.33%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	81.63%	99.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.55%	91.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 165435
• LOTUS: LTS0163326
• wikiData: Q3066403