[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1R,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
Internal ID | 3c98afbe-8b20-4a9d-ac35-2654891f21e7 |
Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
IUPAC Name | [(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1R,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate |
SMILES (Canonical) | C1CCC(C(C1)O)OC2C(C(C(C(O2)CO)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O |
SMILES (Isomeric) | C1CC[C@H]([C@H](C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O |
InChI | InChI=1S/C21H28O10/c22-10-16-18(27)19(28)20(21(30-16)29-15-4-2-1-3-13(15)24)31-17(26)8-6-11-5-7-12(23)14(25)9-11/h5-9,13,15-16,18-25,27-28H,1-4,10H2/t13-,15+,16+,18+,19-,20+,21+/m0/s1 |
InChI Key | GYBMMZYCUFIKJQ-ANUHFAJBSA-N |
Popularity | 0 references in papers |
Molecular Formula | C21H28O10 |
Molecular Weight | 440.40 g/mol |
Exact Mass | 440.16824709 g/mol |
Topological Polar Surface Area (TPSA) | 166.00 Ų |
XlogP | 0.50 |
There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1R,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate 2D Structure of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1R,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/e9944c30-86b8-11ee-91f0-c55f4d412d55.jpg)
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 | 99.80% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 98.07% | 91.49% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.76% | 97.09% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.27% | 96.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.72% | 96.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.39% | 89.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.39% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.09% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.62% | 86.33% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 89.06% | 95.93% |
CHEMBL3194 | P02766 | Transthyretin | 88.83% | 90.71% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.14% | 92.50% |
CHEMBL2581 | P07339 | Cathepsin D | 86.04% | 98.95% |
CHEMBL3401 | O75469 | Pregnane X receptor | 83.89% | 94.73% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.69% | 95.89% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.61% | 99.17% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.52% | 92.94% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.48% | 83.00% |
CHEMBL4208 | P20618 | Proteasome component C5 | 80.09% | 90.00% |
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.
Populus grandidentata |
PubChem | 162884630 |
LOTUS | LTS0149614 |
wikiData | Q105023527 |