1,2-Dihydro-5-hydroxy-2-(1-hydroxy-1-methylethyl)-4-(2-methylbutyryl)-6-phenylfurano[2,3-h][1]benzopyran-8-one
| Internal ID | 242b6aae-17b0-4b81-a593-8bfd0a9d1eeb |
| Taxonomy | Phenylpropanoids and polyketides > Neoflavonoids > Prenylated neoflavonoids |
| IUPAC Name | 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one |
| SMILES (Canonical) | CCC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)CC(O2)C(C)(C)O |
| SMILES (Isomeric) | CCC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)CC(O2)C(C)(C)O |
| InChI | InChI=1S/C25H26O6/c1-5-13(2)21(27)20-22(28)19-15(14-9-7-6-8-10-14)12-18(26)31-23(19)16-11-17(25(3,4)29)30-24(16)20/h6-10,12-13,17,28-29H,5,11H2,1-4H3 |
| InChI Key | AVIZABGQXBMRCJ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H26O6 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.40 |
| mammea A/AB cyclo F |
| 1,2-Dihydro-5-hydroxy-2-(1-hydroxy-1-methylethyl)-4-(2-methylbutyryl)-6-phenylfurano[2,3-h][1]benzopyran-8-one |
| CHEMBL451991 |
| CHEBI:175375 |
| DTXSID401106225 |
| LMPK12100014 |
| 30390-13-7 |
| 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenyl-8,9-dihydrouro[2,3-h]chromen-2-one |
| 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxobutyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one |
| 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxobutyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one, 9CI |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of 1,2-Dihydro-5-hydroxy-2-(1-hydroxy-1-methylethyl)-4-(2-methylbutyryl)-6-phenylfurano[2,3-h][1]benzopyran-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/99c48130-85da-11ee-a0be-a1d45a8ab892.jpg "2D Structure of 1,2-Dihydro-5-hydroxy-2-(1-hydroxy-1-methylethyl)-4-(2-methylbutyryl)-6-phenylfurano[2,3-h][1]benzopyran-8-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.00% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.72% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.73% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.62% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.03% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.56% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.39% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.39% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.16% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.52% | 99.23% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.67% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.41% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.55% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.44% | 99.17% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.98% | 85.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.33% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.27% | 85.14% |
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.
| Kielmeyera pumila |
| Mammea africana |
| Mesua ferrea |
| PubChem | 21579161 |
| LOTUS | LTS0208827 |
| wikiData | Q104919555 |