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Coenzyme A, S-(hydrogen heptanedioate)

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 61486295-5b70-476b-9162-c09279a86fa1
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl thioesters > Acyl CoAs > 2,3,4-saturated fatty acyl CoAs
IUPAC Name 7-[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]ethylsulfanyl]-7-oxoheptanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t16-,21-,22-,23+,27-/m1/s1
InChI Key LYCRXMTYUZDUGA-UYRKPTJQSA-N
Popularity 26 references in papers

Physical and Chemical Properties

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Molecular Formula C28H46N7O19P3S
Molecular Weight 909.70 g/mol
Exact Mass 909.17820443 g/mol
Topological Polar Surface Area (TPSA) 426.00 Ų
XlogP -5.00
Atomic LogP (AlogP) -0.30
H-Bond Acceptor 20
H-Bond Donor 10
Rotatable Bonds 25

Synonyms

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Pimeloyl-coenzyme A
Pimelyl-CoA
18907-20-5
Coenzyme A, pimeloyl-
Coenzyme A, S-(hydrogen heptanedioate)
6-carboxyhexanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxyhexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
C01063
7-[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]ethylsulfanyl]-7-oxoheptanoic acid
SCHEMBL851130
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Coenzyme A, S-(hydrogen heptanedioate)

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7410 74.10%
Caco-2 - 0.8602 86.02%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Lysosomes 0.3983 39.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8694 86.94%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8349 83.49%
BSEP inhibitior + 0.7083 70.83%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate + 0.7852 78.52%
CYP3A4 substrate + 0.7120 71.20%
CYP2C9 substrate - 0.7898 78.98%
CYP2D6 substrate - 0.8649 86.49%
CYP3A4 inhibition - 0.7851 78.51%
CYP2C9 inhibition - 0.7975 79.75%
CYP2C19 inhibition - 0.7706 77.06%
CYP2D6 inhibition - 0.8382 83.82%
CYP1A2 inhibition - 0.8091 80.91%
CYP2C8 inhibition + 0.7503 75.03%
CYP inhibitory promiscuity - 0.8953 89.53%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5307 53.07%
Eye corrosion - 0.9813 98.13%
Eye irritation - 0.9016 90.16%
Skin irritation - 0.7575 75.75%
Skin corrosion - 0.9183 91.83%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4615 46.15%
Micronuclear + 0.9600 96.00%
Hepatotoxicity - 0.5423 54.23%
skin sensitisation - 0.8356 83.56%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8366 83.66%
Acute Oral Toxicity (c) III 0.5297 52.97%
Estrogen receptor binding + 0.7813 78.13%
Androgen receptor binding + 0.6542 65.42%
Thyroid receptor binding + 0.5764 57.64%
Glucocorticoid receptor binding + 0.6549 65.49%
Aromatase binding + 0.6935 69.35%
PPAR gamma + 0.7161 71.61%
Honey bee toxicity - 0.7023 70.23%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9134 91.34%

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 99.62% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.20% 99.17%
CHEMBL2581 P07339 Cathepsin D 97.80% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.41% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.26% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.29% 89.34%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 93.91% 80.33%
CHEMBL3401 O75469 Pregnane X receptor 93.77% 94.73%
CHEMBL1914 P06276 Butyrylcholinesterase 92.12% 95.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.95% 97.29%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.87% 96.90%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.65% 96.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 87.89% 92.29%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.08% 89.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.88% 95.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.66% 93.10%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 84.07% 100.00%
CHEMBL3891 P07384 Calpain 1 83.80% 93.04%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.23% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.00% 98.33%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 81.90% 98.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.42% 92.50%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 81.33% 94.01%
CHEMBL5028 O14672 ADAM10 80.43% 97.50%

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 3082140
LOTUS LTS0027231
wikiData Q27089486