(3S)-3-hydroxy-3-(4-hydroxyphenyl)-1-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
| Internal ID | 68eb3e36-6bbf-4fc5-894e-a44171941df3 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
| IUPAC Name | (3S)-3-hydroxy-3-(4-hydroxyphenyl)-1-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one |
| SMILES (Canonical) | C1=CC(=CC=C1C(CC(=O)C2=C(C=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1[C@H](CC(=O)C2=C(C=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| InChI | InChI=1S/C21H24O10/c22-9-17-18(27)19(28)20(29)21(31-17)30-16-7-12(24)5-6-13(16)15(26)8-14(25)10-1-3-11(23)4-2-10/h1-7,14,17-25,27-29H,8-9H2/t14-,17+,18+,19-,20+,21+/m0/s1 |
| InChI Key | QDEYVZIVDAYDHY-OYQCXUJZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H24O10 |
| Molecular Weight | 436.40 g/mol |
| Exact Mass | 436.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of (3S)-3-hydroxy-3-(4-hydroxyphenyl)-1-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/fbfb38a0-8706-11ee-a714-adfee18ae854.jpg "2D Structure of (3S)-3-hydroxy-3-(4-hydroxyphenyl)-1-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one")
| 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 | 99.11% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.45% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.11% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.06% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.03% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.56% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.51% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.73% | 90.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.34% | 83.82% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.53% | 85.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.98% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.42% | 98.75% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.31% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.60% | 97.09% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.37% | 82.50% |
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.
| Rosa indica |
| PubChem | 162877886 |
| LOTUS | LTS0102128 |
| wikiData | Q105218797 |