[(2S,3R,4S,5S,6S)-2-[3-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
| Internal ID | 81c140ca-c692-4f02-b70b-c900ade358e9 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | [(2S,3R,4S,5S,6S)-2-[3-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)OC5C(C(CO5)(CO)O)O)C6=CC=C(C=C6)O)O)OC(=O)C=CC7=CC(=C(C=C7)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC[C@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O[C@H]5[C@H]([C@@](CO5)(CO)O)O)C6=CC=C(C=C6)O)O)OC(=O)/C=C/C7=CC(=C(C=C7)O)O)O)O)O)O)O |
| InChI | InChI=1S/C41H44O22/c1-16-28(48)31(51)33(53)38(58-16)56-13-25-29(49)32(52)36(62-26(47)9-3-17-2-8-21(44)22(45)10-17)39(61-25)59-20-11-23(46)27-24(12-20)60-34(18-4-6-19(43)7-5-18)35(30(27)50)63-40-37(54)41(55,14-42)15-57-40/h2-12,16,25,28-29,31-33,36-40,42-46,48-49,51-55H,13-15H2,1H3/b9-3+/t16-,25-,28-,29+,31+,32-,33-,36+,37+,38-,39+,40-,41-/m0/s1 |
| InChI Key | AUTADROYLXMWLA-IXDXRQTQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C41H44O22 |
| Molecular Weight | 888.80 g/mol |
| Exact Mass | 888.23242303 g/mol |
| Topological Polar Surface Area (TPSA) | 351.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6S)-2-[3-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/6a57dc90-83fb-11ee-aa6a-2101ddb87ffd.jpg "2D Structure of [(2S,3R,4S,5S,6S)-2-[3-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-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 | 99.95% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.75% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 99.30% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.50% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.61% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.58% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.05% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.29% | 99.15% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.07% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.48% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.27% | 96.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.07% | 97.36% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.57% | 94.73% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 89.05% | 80.78% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 88.80% | 98.35% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.13% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.74% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.71% | 91.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.04% | 86.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.02% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 85.59% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.21% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.79% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.34% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.12% | 94.80% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.95% | 95.83% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 83.68% | 96.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.71% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.96% | 94.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.74% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.53% | 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.
| Silphium perfoliatum |
| PubChem | 162845957 |
| LOTUS | LTS0134144 |
| wikiData | Q104919118 |