1-[3-[[6,8-dihydroxy-5-(3-methylbutanoyl)-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]-2,8b-dihydro-1H-furo[2,3-b][1]benzofuran-3a-yl]methyl]-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one
| Internal ID | 26c958da-ce03-46e5-a0b3-71a3ef29501d |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | 1-[3-[[6,8-dihydroxy-5-(3-methylbutanoyl)-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]-2,8b-dihydro-1H-furo[2,3-b][1]benzofuran-3a-yl]methyl]-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one |
| SMILES (Canonical) | CC(C)CC(=O)C1=C(C=C(C(=C1O)CC23C(C(CO2)C4=C(C(=C(C=C4O)O)C(=O)CC(C)C)O)C5=C(O3)C(=C(C=C5O)O)C(=O)CC(C)C)O)O |
| SMILES (Isomeric) | CC(C)CC(=O)C1=C(C=C(C(=C1O)CC23C(C(CO2)C4=C(C(=C(C=C4O)O)C(=O)CC(C)C)O)C5=C(O3)C(=C(C=C5O)O)C(=O)CC(C)C)O)O |
| InChI | InChI=1S/C38H44O13/c1-15(2)7-21(40)30-25(44)10-20(39)18(35(30)48)13-38-34(33-28(47)12-27(46)32(37(33)51-38)23(42)9-17(5)6)19(14-50-38)29-24(43)11-26(45)31(36(29)49)22(41)8-16(3)4/h10-12,15-17,19,34,39,43-49H,7-9,13-14H2,1-6H3 |
| InChI Key | AGESONJCHQVONG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H44O13 |
| Molecular Weight | 708.70 g/mol |
| Exact Mass | 708.27819145 g/mol |
| Topological Polar Surface Area (TPSA) | 232.00 Ų |
| XlogP | 6.70 |
| There are no found synonyms. |
![2D Structure of 1-[3-[[6,8-dihydroxy-5-(3-methylbutanoyl)-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]-2,8b-dihydro-1H-furo[2,3-b][1]benzofuran-3a-yl]methyl]-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/2f8dece0-8545-11ee-9a03-1356c17e1efe.jpg "2D Structure of 1-[3-[[6,8-dihydroxy-5-(3-methylbutanoyl)-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]-2,8b-dihydro-1H-furo[2,3-b][1]benzofuran-3a-yl]methyl]-2,4,6-trihydroxyphenyl]-3-methylbutan-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 | 99.14% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.44% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.06% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.83% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.60% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.23% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.59% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.76% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.74% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.38% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.46% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.72% | 93.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.99% | 85.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.59% | 96.95% |
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.
| Alpinia roxburghii |
| Lysidice rhodostegia |
| PubChem | 75220760 |
| LOTUS | LTS0115001 |
| wikiData | Q104970431 |