[4-Hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-5-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Internal ID | d32e8088-5c02-4c28-af27-2ea036a0926a |
Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
IUPAC Name | [4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-5-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2(C(C(C(O2)CO)O)OC(=O)C=CC3=CC(=C(C(=C3)OC)O)OC)OC4C(C(C(C(O4)CO)O)O)O |
SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2(C(C(C(O2)CO)O)OC(=O)C=CC3=CC(=C(C(=C3)OC)O)OC)OC4C(C(C(C(O4)CO)O)O)O |
InChI | InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-15-34(53-33-31(44)30(43)28(41)22(13-35)50-33)32(29(42)23(14-36)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3 |
InChI Key | HHLIMSCPUJQAMX-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C34H42O19 |
Molecular Weight | 754.70 g/mol |
Exact Mass | 754.23202911 g/mol |
Topological Polar Surface Area (TPSA) | 279.00 Ų |
XlogP | 0.10 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.25% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.84% | 96.09% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.29% | 96.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.63% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.90% | 95.56% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.85% | 85.14% |
CHEMBL3401 | O75469 | Pregnane X receptor | 92.36% | 94.73% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.52% | 89.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.06% | 92.94% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.22% | 99.17% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.12% | 97.36% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.51% | 86.92% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.28% | 95.89% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.22% | 91.19% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.00% | 97.09% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.86% | 92.50% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.04% | 94.33% |
CHEMBL3194 | P02766 | Transthyretin | 80.83% | 90.71% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.35% | 96.90% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.02% | 95.89% |
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.
Polygala amarella |
Polygaloides chamaebuxus |
PubChem | 73157730 |
LOTUS | LTS0233027 |
wikiData | Q105028354 |