3-[(4-Hydroxy-3-methoxyphenyl)methyl]-4-[[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
| Internal ID | 2d811a5c-e58c-4c4d-bce6-058ee8a8de7b |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | 3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one |
| SMILES (Canonical) | COC1=C(C=CC(=C1)CC2C(COC2=O)CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)CC2C(COC2=O)CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O |
| InChI | InChI=1S/C26H32O11/c1-33-19-9-14(3-5-17(19)28)8-16-15(12-35-25(16)32)7-13-4-6-18(20(10-13)34-2)36-26-24(31)23(30)22(29)21(11-27)37-26/h3-6,9-10,15-16,21-24,26-31H,7-8,11-12H2,1-2H3 |
| InChI Key | FWRZDNFXFFWBGP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O11 |
| Molecular Weight | 520.50 g/mol |
| Exact Mass | 520.19446183 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of 3-[(4-Hydroxy-3-methoxyphenyl)methyl]-4-[[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/cceafa80-8717-11ee-a5ae-a1923ef97e0b.jpg "2D Structure of 3-[(4-Hydroxy-3-methoxyphenyl)methyl]-4-[[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-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 | 98.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.92% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.48% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.01% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.86% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.74% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.43% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.78% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.73% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.21% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.58% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.71% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.65% | 89.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.48% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.90% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.81% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.93% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.90% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.07% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.69% | 96.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.35% | 95.50% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.69% | 90.20% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.42% | 97.14% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.07% | 97.33% |
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.
| Carthamus tinctorius |
| Saussurea parviflora |
| PubChem | 74105540 |
| LOTUS | LTS0179522 |
| wikiData | Q105003552 |