Sinapoyl-CoA
Internal ID | 5ef5e515-bb31-4a4b-9ee3-8f82ed68be68 |
Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl thioesters > Enoyl CoAs > 2-enoyl 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] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enethioate |
SMILES (Canonical) | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)O |
SMILES (Isomeric) | CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)O |
InChI | InChI=1S/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b6-5+/t20-,25-,26-,27+,31-/m1/s1 |
InChI Key | RBFUWESMWRUGFY-GSNIOFLCSA-N |
Popularity | 5 references in papers |
Molecular Formula | C32H46N7O20P3S |
Molecular Weight | 973.70 g/mol |
Exact Mass | 973.17311905 g/mol |
Topological Polar Surface Area (TPSA) | 428.00 Ų |
XlogP | -4.00 |
54429-80-0 |
CHEBI:15540 |
[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acroyl]-CoA |
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} |
Coenzyme A, S-[3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate] |
DTXSID50474893 |
LMFA07050368 |
C00411 |
Q27098089 |
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] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enethioate |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
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 | 99.52% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.64% | 91.11% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 98.36% | 96.00% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.87% | 89.34% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.42% | 99.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.37% | 89.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.01% | 99.23% |
CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 95.93% | 93.10% |
CHEMBL3401 | O75469 | Pregnane X receptor | 95.02% | 94.73% |
CHEMBL2581 | P07339 | Cathepsin D | 94.02% | 98.95% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 92.71% | 91.03% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.52% | 96.90% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.35% | 95.17% |
CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 88.34% | 80.33% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.96% | 86.33% |
CHEMBL2535 | P11166 | Glucose transporter | 86.83% | 98.75% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.67% | 95.56% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.48% | 89.62% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.44% | 90.71% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.34% | 95.89% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.57% | 94.33% |
CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 83.56% | 98.21% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.27% | 82.50% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.70% | 95.89% |
CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.74% | 94.42% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.60% | 97.21% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.20% | 100.00% |
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.
To see more specific details click the taxa you are interested in.
Arabidopsis thaliana |
PubChem | 11966120 |
LOTUS | LTS0116736 |
wikiData | Q27098089 |