3-methyl-1-[4',6,6',8-tetrahydroxy-5-(3-methylbutanoyl)-3a-[[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl]spiro[1,8b-dihydrofuro[2,3-b][1]benzofuran-2,2'-3H-1-benzofuran]-5'-yl]butan-1-one
| Internal ID | 196f4a0f-b19d-4c15-8a23-2ec86c845ed3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 3-methyl-1-[4',6,6',8-tetrahydroxy-5-(3-methylbutanoyl)-3a-[[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl]spiro[1,8b-dihydrofuro[2,3-b][1]benzofuran-2,2'-3H-1-benzofuran]-5'-yl]butan-1-one |
| SMILES (Canonical) | CC(C)CC(=O)C1=C(C2=C(C=C1O)OC3(C2)CC4C5=C(C(=C(C=C5O)O)C(=O)CC(C)C)OC4(O3)CC6=C(C(=C(C=C6O)O)C(=O)CC(C)C)O)O |
| SMILES (Isomeric) | CC(C)CC(=O)C1=C(C2=C(C=C1O)OC3(C2)CC4C5=C(C(=C(C=C5O)O)C(=O)CC(C)C)OC4(O3)CC6=C(C(=C(C=C6O)O)C(=O)CC(C)C)O)O |
| InChI | InChI=1S/C39H44O13/c1-16(2)7-23(41)32-27(45)10-22(40)19(35(32)48)14-39-21(31-26(44)11-28(46)34(37(31)51-39)25(43)9-18(5)6)15-38(52-39)13-20-30(50-38)12-29(47)33(36(20)49)24(42)8-17(3)4/h10-12,16-18,21,40,44-49H,7-9,13-15H2,1-6H3 |
| InChI Key | OWGLBSVQWZDBPR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H44O13 |
| Molecular Weight | 720.80 g/mol |
| Exact Mass | 720.27819145 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 7.30 |
| There are no found synonyms. |
![2D Structure of 3-methyl-1-[4',6,6',8-tetrahydroxy-5-(3-methylbutanoyl)-3a-[[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl]spiro[1,8b-dihydrofuro[2,3-b][1]benzofuran-2,2'-3H-1-benzofuran]-5'-yl]butan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/8e02ca90-871a-11ee-a1b4-53b286d869ae.jpg "2D Structure of 3-methyl-1-[4',6,6',8-tetrahydroxy-5-(3-methylbutanoyl)-3a-[[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]methyl]spiro[1,8b-dihydrofuro[2,3-b][1]benzofuran-2,2'-3H-1-benzofuran]-5'-yl]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 | 98.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.93% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.99% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.63% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.58% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.70% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.97% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.23% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.82% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.95% | 93.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.39% | 94.80% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.23% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.56% | 95.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.28% | 89.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.46% | 92.94% |
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 |
| PubChem | 76510885 |
| LOTUS | LTS0091766 |
| wikiData | Q105202000 |