[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] 4-hydroxybenzoate
| Internal ID | 979c9e21-5312-4a08-8588-4954d5454c7b |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters |
| IUPAC Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] 4-hydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H30O13/c1-41-24-16-19(4-13-23(24)35)6-15-27(37)44-30-29(39)28(38)25(17-42-26(36)14-5-18-2-9-21(33)10-3-18)43-32(30)45-31(40)20-7-11-22(34)12-8-20/h2-16,25,28-30,32-35,38-39H,17H2,1H3/b14-5+,15-6+/t25-,28-,29+,30-,32+/m1/s1 |
| InChI Key | LAHQOLQPBYWZMB-PBXSEVEMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H30O13 |
| Molecular Weight | 622.60 g/mol |
| Exact Mass | 622.16864101 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] 4-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/6b156b30-8550-11ee-a323-634c052e663d.jpg "2D Structure of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] 4-hydroxybenzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.38% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.07% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.53% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 97.52% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.37% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.22% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.90% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.25% | 89.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.92% | 85.31% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.70% | 90.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 91.96% | 80.78% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.36% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.04% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.37% | 94.73% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 84.51% | 97.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.48% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.41% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.16% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.96% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.47% | 97.21% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.41% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.32% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.38% | 98.75% |
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.
| Lycopodium clavatum |
| PubChem | 101366964 |
| LOTUS | LTS0081747 |
| wikiData | Q105148647 |