1-[5,8-Dihydroxy-7-methoxy-2-methyl-2-(4-methyl-3-pentenyl)-2 h-1-benzopyran-6-yl]-2-methyl-1-propanone
| Internal ID | cedb442c-ba0d-4dc8-b807-6e542ea6e05b |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | 1-[5,8-dihydroxy-7-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-2-methylpropan-1-one |
| SMILES (Canonical) | CC(C)C(=O)C1=C(C(=C2C(=C1O)C=CC(O2)(C)CCC=C(C)C)O)OC |
| SMILES (Isomeric) | CC(C)C(=O)C1=C(C(=C2C(=C1O)C=CC(O2)(C)CCC=C(C)C)O)OC |
| InChI | InChI=1S/C21H28O5/c1-12(2)8-7-10-21(5)11-9-14-17(23)15(16(22)13(3)4)20(25-6)18(24)19(14)26-21/h8-9,11,13,23-24H,7,10H2,1-6H3 |
| InChI Key | SOFPGLXIKIUXDF-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H28O5 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of 1-[5,8-Dihydroxy-7-methoxy-2-methyl-2-(4-methyl-3-pentenyl)-2 h-1-benzopyran-6-yl]-2-methyl-1-propanone](https://plantaedb.com/storage/docs/compounds/2023/11/e22c1ab0-8570-11ee-86d0-05b2025e6501.jpg "2D Structure of 1-[5,8-Dihydroxy-7-methoxy-2-methyl-2-(4-methyl-3-pentenyl)-2 h-1-benzopyran-6-yl]-2-methyl-1-propanone")
| 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 | 99.67% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.51% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.04% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.90% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.36% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.03% | 96.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.41% | 85.30% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.09% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.25% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.44% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.30% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.44% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.56% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.09% | 95.56% |
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.
| Helichrysum nudifolium |
| PubChem | 129835926 |
| LOTUS | LTS0238535 |
| wikiData | Q105256920 |