3-[2,2-Dimethyl-3-(3-oxobutyl)cyclopropyl]-1-(4-hydroxy-3-methylphenyl)-2-methylpropan-1-one
| Internal ID | c6bff478-bafd-40e4-b1f0-f8305a2a2caa |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 3-[2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-(4-hydroxy-3-methylphenyl)-2-methylpropan-1-one |
| SMILES (Canonical) | CC1=C(C=CC(=C1)C(=O)C(C)CC2C(C2(C)C)CCC(=O)C)O |
| SMILES (Isomeric) | CC1=C(C=CC(=C1)C(=O)C(C)CC2C(C2(C)C)CCC(=O)C)O |
| InChI | InChI=1S/C20H28O3/c1-12-10-15(7-9-18(12)22)19(23)13(2)11-17-16(20(17,4)5)8-6-14(3)21/h7,9-10,13,16-17,22H,6,8,11H2,1-5H3 |
| InChI Key | XBFZOHMYMWZROB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of 3-[2,2-Dimethyl-3-(3-oxobutyl)cyclopropyl]-1-(4-hydroxy-3-methylphenyl)-2-methylpropan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-22-dimethyl-3-3-oxobutylcyclopropyl-1-4-hydroxy-3-methylphenyl-2-methylpropan-1-one.jpg "2D Structure of 3-[2,2-Dimethyl-3-(3-oxobutyl)cyclopropyl]-1-(4-hydroxy-3-methylphenyl)-2-methylpropan-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 | 97.11% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.85% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.75% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.07% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.47% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.98% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.97% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.82% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.95% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.49% | 91.19% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.84% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.74% | 93.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.85% | 93.18% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.81% | 97.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.75% | 99.17% |
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.
| Jatropha curcas |
| Jatropha multifida |
| PubChem | 162986096 |
| LOTUS | LTS0153201 |
| wikiData | Q105324384 |