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(15Z)-Tetracosenoyl-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 102a385d-f785-4ad7-835d-b84fd6ec6f16
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl thioesters > Acyl CoAs > Very long-chain 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] (Z)-tetracos-15-enethioate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,32-34,38-40,44,55-56H,4-10,13-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b12-11-/t34-,38-,39-,40+,44-/m1/s1
InChI Key QHZAQVTVYPHLKK-YVBAAGQKSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C45H80N7O17P3S
Molecular Weight 1116.10 g/mol
Exact Mass 1115.45442628 g/mol
Topological Polar Surface Area (TPSA) 389.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 7.04
H-Bond Acceptor 19
H-Bond Donor 9
Rotatable Bonds 40

Synonyms

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Tetracosenoyl-CoA
(15Z)-Tetracosenoyl-CoA
nervonoyl-coenzyme A
15cis-tetracosenoyl-CoA
(Z)-15-tetracosenoyl-CoA
15cis-tetracosenoyl-coenzyme A
(15Z)-tetracosenoyl-coenzyme A
15Z-tetracosenoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(15Z)-tetracos-15-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
SCHEMBL29652064
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of (15Z)-Tetracosenoyl-CoA

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9124 91.24%
Caco-2 - 0.8569 85.69%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.3267 32.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8414 84.14%
OATP1B3 inhibitior + 0.9324 93.24%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8349 83.49%
BSEP inhibitior + 0.8813 88.13%
P-glycoprotein inhibitior + 0.7439 74.39%
P-glycoprotein substrate + 0.7951 79.51%
CYP3A4 substrate + 0.7209 72.09%
CYP2C9 substrate - 0.5992 59.92%
CYP2D6 substrate - 0.8591 85.91%
CYP3A4 inhibition - 0.6452 64.52%
CYP2C9 inhibition - 0.7565 75.65%
CYP2C19 inhibition - 0.7296 72.96%
CYP2D6 inhibition - 0.8349 83.49%
CYP1A2 inhibition - 0.7913 79.13%
CYP2C8 inhibition + 0.7874 78.74%
CYP inhibitory promiscuity - 0.9018 90.18%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5386 53.86%
Eye corrosion - 0.9795 97.95%
Eye irritation - 0.8993 89.93%
Skin irritation - 0.7559 75.59%
Skin corrosion - 0.9140 91.40%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4447 44.47%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.5567 55.67%
skin sensitisation - 0.8335 83.35%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8415 84.15%
Acute Oral Toxicity (c) III 0.5601 56.01%
Estrogen receptor binding + 0.7559 75.59%
Androgen receptor binding + 0.6941 69.41%
Thyroid receptor binding + 0.6037 60.37%
Glucocorticoid receptor binding + 0.6783 67.83%
Aromatase binding + 0.6782 67.82%
PPAR gamma + 0.7260 72.60%
Honey bee toxicity - 0.6999 69.99%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6324 63.24%
Fish aquatic toxicity + 0.9707 97.07%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 99.46% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.29% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.41% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 98.37% 89.34%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.19% 97.29%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 98.19% 80.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.71% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 95.77% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.74% 91.11%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 94.62% 85.94%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.29% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 93.36% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.70% 89.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.50% 92.86%
CHEMBL3891 P07384 Calpain 1 91.15% 93.04%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.90% 96.90%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.26% 96.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.31% 93.10%
CHEMBL5255 O00206 Toll-like receptor 4 86.58% 92.50%
CHEMBL1781 P11387 DNA topoisomerase I 86.40% 97.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.74% 95.17%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 84.53% 94.01%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.52% 92.29%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.25% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.47% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.42% 82.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.31% 93.56%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 82.42% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.31% 91.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.97% 96.47%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.18% 98.33%
CHEMBL1881 P43116 Prostanoid EP2 receptor 80.88% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.72% 95.89%

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.
There are no matching plants.

Cross-Links

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PubChem 71448926
LOTUS LTS0068176
wikiData Q27144452