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(11Z,14Z,17Z)-Icosatrienoyl-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 01f8e49d-6ad4-4e03-bae4-f1793d1384b8
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl thioesters > Acyl CoAs > 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] (11Z,14Z,17Z)-icosa-11,14,17-trienethioate
SMILES (Canonical) CCC=CCC=CCC=CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
SMILES (Isomeric) CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,28-30,34-36,40,51-52H,4,7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1
InChI Key BVBYYRVLCDMZNJ-UBQHHBPXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H68N7O17P3S
Molecular Weight 1056.00 g/mol
Exact Mass 1055.36052589 g/mol
Topological Polar Surface Area (TPSA) 389.00 Ų
XlogP 1.50

Synonyms

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(11Z,14Z,17Z)-icosa-11,14,17-trienoyl-CoA
C20:3(omega-3)-CoA
CHEBI:74606
cis-(omega-3)-icosatrienoyl-CoA
(11Z,14Z,17Z)-eicosatrienoyl-coenzyne A
(11Z,14Z,17Z)-icosatrienoyl-coenzyne A
Q27144777
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}

2D Structure

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2D Structure of (11Z,14Z,17Z)-Icosatrienoyl-CoA

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 99.45% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 99.19% 99.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 98.13% 89.34%
CHEMBL2581 P07339 Cathepsin D 97.73% 98.95%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 97.57% 80.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.71% 99.23%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.80% 97.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.23% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 93.40% 94.73%
CHEMBL1914 P06276 Butyrylcholinesterase 92.93% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.31% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.08% 96.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.98% 93.10%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.31% 96.90%
CHEMBL239 Q07869 Peroxisome proliferator-activated receptor alpha 89.14% 90.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.41% 100.00%
CHEMBL3891 P07384 Calpain 1 86.65% 93.04%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.23% 95.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.77% 94.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.83% 96.47%
CHEMBL5255 O00206 Toll-like receptor 4 83.20% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.25% 95.89%
CHEMBL1781 P11387 DNA topoisomerase I 82.07% 97.00%
CHEMBL1881 P43116 Prostanoid EP2 receptor 81.96% 93.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.33% 91.03%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.32% 98.33%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.02% 85.94%
CHEMBL226 P30542 Adenosine A1 receptor 80.99% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.40% 97.09%

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 71448906
LOTUS LTS0112999
wikiData Q27144777