Adotogirin
| Internal ID | 734858c6-bcfb-49f2-9ea3-81f9466ef4ac |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxy-3-methylphenyl]-2-methylpropan-1-one |
| SMILES (Canonical) | CC1=C(C=C(C(=C1O)C(=O)C(C)C)O)OCC=C(C)CCC=C(C)C |
| SMILES (Isomeric) | CC1=C(C=C(C(=C1O)C(=O)C(C)C)O)OC/C=C(\C)/CCC=C(C)C |
| InChI | InChI=1S/C21H30O4/c1-13(2)8-7-9-15(5)10-11-25-18-12-17(22)19(20(23)14(3)4)21(24)16(18)6/h8,10,12,14,22,24H,7,9,11H2,1-6H3/b15-10+ |
| InChI Key | ULIWXXZCZLMQBU-XNTDXEJSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H30O4 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.20 |
| CHEMBL416547 |
| 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxy-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 | 96.72% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.52% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.68% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.15% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.27% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.06% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.97% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.11% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.60% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.09% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.93% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.91% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.61% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.86% | 89.00% |
| CHEMBL3979 | Q03181 | Peroxisome proliferator-activated receptor delta | 83.35% | 93.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.28% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.54% | 86.33% |
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.
| Hypericum erectum |
| PubChem | 15694257 |
| LOTUS | LTS0170268 |
| wikiData | Q105275165 |