5-Methyl-2-heptanone
| Internal ID | 494d0c95-f07d-4fe8-9ff7-0a445b1a0b22 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | 5-methylheptan-2-one |
| SMILES (Canonical) | CCC(C)CCC(=O)C |
| SMILES (Isomeric) | CCC(C)CCC(=O)C |
| InChI | InChI=1S/C8H16O/c1-4-7(2)5-6-8(3)9/h7H,4-6H2,1-3H3 |
| InChI Key | WYDAUGNQLUXTFB-UHFFFAOYSA-N |
| Popularity | 29 references in papers |
| Molecular Formula | C8H16O |
| Molecular Weight | 128.21 g/mol |
| Exact Mass | 128.120115130 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 2.40 |
| 5-METHYL-2-HEPTANONE |
| 2-Heptanone, 5-methyl- |
| DTXSID30939531 |
| RefChem:103118 |
| DTXCID101368026 |
| 834-197-7 |
| WYDAUGNQLUXTFB-UHFFFAOYSA-N |
| 18217-12-4 |
| MFCD00048661 |
| 5-methyl-heptan-2-one |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.63% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.27% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.66% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.71% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.75% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.18% | 93.56% |
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.
| There are no matching plants. |
| PubChem | 28965 |
| LOTUS | LTS0112417 |
| wikiData | Q77421266 |