(3S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[5-[(E)-3-hydroxyprop-1-enyl]-3-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
| Internal ID | b7481482-0bad-4f1b-8096-81a16c4077e1 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
| IUPAC Name | (3S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[5-[(E)-3-hydroxyprop-1-enyl]-3-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one |
| SMILES (Canonical) | COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)C(CC(=O)C3=CC(=C(C=C3)O)OC)O)C=CCO |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H](CC(=O)C3=CC(=C(C=C3)O)OC)O)/C=C/CO |
| InChI | InChI=1S/C26H32O12/c1-35-19-10-14(5-6-16(19)29)17(30)11-18(31)15-8-13(4-3-7-27)9-20(36-2)25(15)38-26-24(34)23(33)22(32)21(12-28)37-26/h3-6,8-10,18,21-24,26-29,31-34H,7,11-12H2,1-2H3/b4-3+/t18-,21+,22+,23-,24+,26-/m0/s1 |
| InChI Key | SWUYIHFWXBMJBL-KQNQHNSHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O12 |
| Molecular Weight | 536.50 g/mol |
| Exact Mass | 536.18937645 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of (3S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[5-[(E)-3-hydroxyprop-1-enyl]-3-methoxy-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/2023/11/6e0b3290-83b8-11ee-99f0-0d36f4627860.jpg "2D Structure of (3S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[5-[(E)-3-hydroxyprop-1-enyl]-3-methoxy-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 | 99.37% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.93% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.78% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.48% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.35% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.54% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.89% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 89.80% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.13% | 94.73% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.69% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.36% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.96% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.64% | 95.89% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 82.10% | 93.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.00% | 96.95% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.57% | 95.83% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.04% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.79% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.41% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.29% | 97.09% |
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.
| Bidens parviflora |
| PubChem | 162897595 |
| LOTUS | LTS0168320 |
| wikiData | Q105262912 |