2-[3,4-Dihydroxy-5-(3-methyl-but-2-enyl)-phenyl]-8-(1,1-dimethyl-allyl)-3,5,7-trihydroxy-chromen-4-one
| Internal ID | b18c378c-3345-4587-8a0a-6dea7c760303 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones > 3-prenylated flavones |
| IUPAC Name | 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)chromen-4-one |
| SMILES (Canonical) | CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)C(C)(C)C=C)O)O)O)C |
| SMILES (Isomeric) | CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)C(C)(C)C=C)O)O)O)C |
| InChI | InChI=1S/C25H26O7/c1-6-25(4,5)19-16(27)11-15(26)18-21(30)22(31)23(32-24(18)19)14-9-13(8-7-12(2)3)20(29)17(28)10-14/h6-7,9-11,26-29,31H,1,8H2,2-5H3 |
| InChI Key | XCKYBRFHABGHMT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H26O7 |
| Molecular Weight | 438.50 g/mol |
| Exact Mass | 438.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 6.00 |
| BDBM50121026 |
| 8-(1,1-Dimethylallyl)-5'-(3-methyl-2-butenyl)-3',4',5,7-tetrahydroxyflavonol |
| 2-[3,4-Dihydroxy-5-(3-methyl-but-2-enyl)-phenyl]-8-(1,1-dimethyl-allyl)-3,5,7-trihydroxy-chromen-4-one |
![2D Structure of 2-[3,4-Dihydroxy-5-(3-methyl-but-2-enyl)-phenyl]-8-(1,1-dimethyl-allyl)-3,5,7-trihydroxy-chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/07/d5e90c80-24b6-11ee-a52a-8536142200f6.jpg "2D Structure of 2-[3,4-Dihydroxy-5-(3-methyl-but-2-enyl)-phenyl]-8-(1,1-dimethyl-allyl)-3,5,7-trihydroxy-chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B |
4300 nM |
IC50 |
PMID: 20421396
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.55% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.47% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.03% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.96% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.09% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.10% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.86% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.16% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.88% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.00% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.81% | 99.17% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 81.11% | 96.12% |
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.
| Broussonetia papyrifera |
| PubChem | 10048747 |
| NPASS | NPC3980 |
| ChEMBL | CHEMBL323712 |
| LOTUS | LTS0001137 |
| wikiData | Q105325209 |