methyl (1S,3S,4aS,8R,8aR)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
| Internal ID | 9707e2f0-41c7-40e5-909c-b6d67d303f29 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters |
| IUPAC Name | methyl (1S,3S,4aS,8R,8aR)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate |
| SMILES (Canonical) | CC1C2C(CC(O1)O)C(=COC2OC3C(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)O)O)O)O)C(=O)OC |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@H](O1)O)C(=CO[C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C\C4=CC=C(C=C4)O)O)O)O)C(=O)OC |
| InChI | InChI=1S/C26H32O13/c1-12-20-15(9-19(29)37-12)16(24(33)34-2)10-36-25(20)39-26-23(32)22(31)21(30)17(38-26)11-35-18(28)8-5-13-3-6-14(27)7-4-13/h3-8,10,12,15,17,19-23,25-27,29-32H,9,11H2,1-2H3/b8-5-/t12-,15+,17+,19-,20-,21+,22-,23+,25+,26-/m0/s1 |
| InChI Key | NDWRAKHBGGVITC-ZVPDFILPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O13 |
| Molecular Weight | 552.50 g/mol |
| Exact Mass | 552.18429107 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of methyl (1S,3S,4aS,8R,8aR)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/47609c10-853d-11ee-8dd7-43e4535eb9f5.jpg "2D Structure of methyl (1S,3S,4aS,8R,8aR)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate")
| 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 | 98.16% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.90% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.52% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.52% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.67% | 96.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.79% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.87% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.42% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.09% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.92% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.45% | 91.49% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.56% | 95.93% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.17% | 89.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.30% | 92.50% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 83.40% | 97.03% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.31% | 89.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.59% | 85.14% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.73% | 95.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.24% | 90.71% |
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.
| Isertia haenkeana |
| PubChem | 163195249 |
| LOTUS | LTS0234500 |
| wikiData | Q105177766 |