S-[2-[3-[[(2R)-4-[[[(2R,3R,4S,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-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enethioate
Internal ID | 823c53ec-ae19-448f-9c68-6f86bf363d2b |
Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl thioesters > Acyl CoAs |
IUPAC Name | S-[2-[3-[[(2R)-4-[[[(2R,3R,4S,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-(3,4-dihydroxy-5-methoxyphenyl)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)O)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)O)O |
InChI | InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/b5-4+/t19-,24+,25+,26+,30-/m1/s1 |
InChI Key | ILSPFIPSQSFPCN-YKGXRCBESA-N |
Popularity | 0 references in papers |
Molecular Formula | C31H44N7O20P3S |
Molecular Weight | 959.70 g/mol |
Exact Mass | 959.15746899 g/mol |
Topological Polar Surface Area (TPSA) | 439.00 Ų |
XlogP | -4.30 |
There are no found synonyms. |
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 | 99.54% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.35% | 91.11% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.83% | 96.00% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.12% | 89.34% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.76% | 99.17% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.31% | 99.23% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.19% | 89.00% |
CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 95.56% | 93.10% |
CHEMBL3401 | O75469 | Pregnane X receptor | 95.51% | 94.73% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 94.95% | 91.03% |
CHEMBL2581 | P07339 | Cathepsin D | 92.69% | 98.95% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.74% | 96.90% |
CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 90.47% | 80.33% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.58% | 95.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.03% | 95.56% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.47% | 89.62% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.91% | 90.71% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.68% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.66% | 86.33% |
CHEMBL2535 | P11166 | Glucose transporter | 86.48% | 98.75% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.02% | 94.33% |
CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 84.04% | 98.21% |
CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 83.84% | 95.39% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.59% | 82.50% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.94% | 97.21% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.12% | 95.89% |
CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.68% | 94.42% |
CHEMBL3979 | Q03181 | Peroxisome proliferator-activated receptor delta | 80.36% | 93.95% |
CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.26% | 92.29% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.25% | 97.36% |
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 | 162841662 |
LOTUS | LTS0054868 |
wikiData | Q105115445 |