3-methyl-1-[2,4,6-trihydroxy-3-[[1,6,8-trihydroxy-2-(hydroxymethyl)-5-(3-methylbutanoyl)-2,8b-dihydro-1H-furo[2,3-b][1]benzofuran-3a-yl]methyl]phenyl]butan-1-one
| Internal ID | 40c72baf-626d-4ad8-a05a-ccc0c64f4324 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 3-methyl-1-[2,4,6-trihydroxy-3-[[1,6,8-trihydroxy-2-(hydroxymethyl)-5-(3-methylbutanoyl)-2,8b-dihydro-1H-furo[2,3-b][1]benzofuran-3a-yl]methyl]phenyl]butan-1-one |
| SMILES (Canonical) | CC(C)CC(=O)C1=C(C=C(C(=C1O)CC23C(C(C(O2)CO)O)C4=C(O3)C(=C(C=C4O)O)C(=O)CC(C)C)O)O |
| SMILES (Isomeric) | CC(C)CC(=O)C1=C(C=C(C(=C1O)CC23C(C(C(O2)CO)O)C4=C(O3)C(=C(C=C4O)O)C(=O)CC(C)C)O)O |
| InChI | InChI=1S/C28H34O11/c1-11(2)5-15(31)21-17(33)7-14(30)13(25(21)36)9-28-24(26(37)20(10-29)38-28)23-19(35)8-18(34)22(27(23)39-28)16(32)6-12(3)4/h7-8,11-12,20,24,26,29-30,33-37H,5-6,9-10H2,1-4H3 |
| InChI Key | NZSUROVHSDPGTJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H34O11 |
| Molecular Weight | 546.60 g/mol |
| Exact Mass | 546.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 194.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of 3-methyl-1-[2,4,6-trihydroxy-3-[[1,6,8-trihydroxy-2-(hydroxymethyl)-5-(3-methylbutanoyl)-2,8b-dihydro-1H-furo[2,3-b][1]benzofuran-3a-yl]methyl]phenyl]butan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/3fef8ce0-86cf-11ee-bfad-29119b28025a.jpg "2D Structure of 3-methyl-1-[2,4,6-trihydroxy-3-[[1,6,8-trihydroxy-2-(hydroxymethyl)-5-(3-methylbutanoyl)-2,8b-dihydro-1H-furo[2,3-b][1]benzofuran-3a-yl]methyl]phenyl]butan-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 | 98.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.62% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.28% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.39% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.68% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.12% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.62% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.33% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.29% | 90.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.01% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.48% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.19% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.90% | 93.56% |
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.
| Lysidice rhodostegia |
| Schizanthus litoralis |
| PubChem | 75220761 |
| LOTUS | LTS0137012 |
| wikiData | Q105298135 |