3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one
| Internal ID | dcee5797-fa0a-42a0-ae23-ca4a400e3da6 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | 3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one |
| SMILES (Canonical) | COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(=O)C4CO3 |
| SMILES (Isomeric) | COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(=O)C4CO3 |
| InChI | InChI=1S/C20H26O11/c1-26-11-3-8(17-9-6-29-19(25)10(9)7-28-17)4-12(27-2)18(11)31-20-16(24)15(23)14(22)13(5-21)30-20/h3-4,9-10,13-17,20-24H,5-7H2,1-2H3 |
| InChI Key | ADBXRZKLYWWGPL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O11 |
| Molecular Weight | 442.40 g/mol |
| Exact Mass | 442.14751164 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | -0.90 |
| There are no found synonyms. |
![2D Structure of 3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/9c850030-8551-11ee-bace-65154a316fa3.jpg "2D Structure of 3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.03% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.50% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.88% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.05% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.65% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.62% | 95.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.59% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.92% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.18% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.09% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.09% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.95% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.66% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.63% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.53% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.17% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.57% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.38% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.10% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.23% | 92.62% |
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.
| Albizia julibrissin |
| PubChem | 162908402 |
| LOTUS | LTS0028273 |
| wikiData | Q104909465 |