1-[5-Acetyl-2-hydroxy-3-(3-hydroxy-3-methyl-1-butenyl)phenyl]-3-methyl-1-butanone
| Internal ID | 547f3504-04f1-47ba-b362-0f5cc4be4a40 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-[5-acetyl-2-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)phenyl]-3-methylbutan-1-one |
| SMILES (Canonical) | CC(C)CC(=O)C1=CC(=CC(=C1O)C=CC(C)(C)O)C(=O)C |
| SMILES (Isomeric) | CC(C)CC(=O)C1=CC(=CC(=C1O)C=CC(C)(C)O)C(=O)C |
| InChI | InChI=1S/C18H24O4/c1-11(2)8-16(20)15-10-14(12(3)19)9-13(17(15)21)6-7-18(4,5)22/h6-7,9-11,21-22H,8H2,1-5H3 |
| InChI Key | PWVHOWFSWUREIY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H24O4 |
| Molecular Weight | 304.40 g/mol |
| Exact Mass | 304.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of 1-[5-Acetyl-2-hydroxy-3-(3-hydroxy-3-methyl-1-butenyl)phenyl]-3-methyl-1-butanone](https://plantaedb.com/storage/docs/compounds/2023/11/1-5-acetyl-2-hydroxy-3-3-hydroxy-3-methyl-1-butenylphenyl-3-methyl-1-butanone.jpg "2D Structure of 1-[5-Acetyl-2-hydroxy-3-(3-hydroxy-3-methyl-1-butenyl)phenyl]-3-methyl-1-butanone")
| 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 | 96.83% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.60% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.36% | 89.34% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.90% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.76% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.13% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.93% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.29% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.92% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.47% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.50% | 89.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.63% | 90.93% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.84% | 89.50% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 80.19% | 98.33% |
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.
| Ophryosporus charua |
| Ophryosporus macrodon |
| PubChem | 78385075 |
| LOTUS | LTS0081580 |
| wikiData | Q105216018 |