[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
| Internal ID | e851d2c9-cbe0-4b76-b3e5-98143aed9d0c |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Hydroxycinnamic acid glycosides |
| IUPAC Name | [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | C1C(C(C(O1)OCC2C(C(C(C(O2)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O)O)(CO)O |
| SMILES (Isomeric) | C1[C@]([C@@H]([C@H](O1)OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O)(CO)O |
| InChI | InChI=1S/C20H26O13/c21-7-20(29)8-31-19(17(20)28)30-6-12-14(25)15(26)16(27)18(32-12)33-13(24)4-2-9-1-3-10(22)11(23)5-9/h1-5,12,14-19,21-23,25-29H,6-8H2/b4-2+/t12-,14-,15+,16-,17+,18+,19-,20-/m0/s1 |
| InChI Key | LULOGYYPGZOKQW-IRXYIGQESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H26O13 |
| Molecular Weight | 474.40 g/mol |
| Exact Mass | 474.13734088 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | -2.40 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/07/b79e1aa0-244c-11ee-b80c-6119a5d3754b.jpg "2D Structure of [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate")
| 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 | 99.91% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.76% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.57% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.57% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.30% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.63% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.74% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.73% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.44% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.46% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.58% | 97.36% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.25% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.44% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.16% | 96.95% |
| CHEMBL3194 | P02766 | Transthyretin | 83.00% | 90.71% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.90% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.76% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.96% | 86.92% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.12% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.53% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.17% | 92.94% |
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.
| Salvia officinalis |
| PubChem | 44558989 |
| NPASS | NPC473924 |
| ChEMBL | CHEMBL455347 |
| LOTUS | LTS0004148 |
| wikiData | Q105157531 |