6-Methyl-7-(3-oxobutyl)-3-propan-2-ylcyclohept-2-en-1-one
| Internal ID | 17403b70-7bd2-4cdc-b0e6-bd675238ea21 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 6-methyl-7-(3-oxobutyl)-3-propan-2-ylcyclohept-2-en-1-one |
| SMILES (Canonical) | CC1CCC(=CC(=O)C1CCC(=O)C)C(C)C |
| SMILES (Isomeric) | CC1CCC(=CC(=O)C1CCC(=O)C)C(C)C |
| InChI | InChI=1S/C15H24O2/c1-10(2)13-7-5-11(3)14(15(17)9-13)8-6-12(4)16/h9-11,14H,5-8H2,1-4H3 |
| InChI Key | PDXOECHKUSAMHE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.8713 | 87.13% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6709 | 67.09% |
| OATP2B1 inhibitior | - | 0.8501 | 85.01% |
| OATP1B1 inhibitior | + | 0.9077 | 90.77% |
| OATP1B3 inhibitior | + | 0.9136 | 91.36% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7573 | 75.73% |
| P-glycoprotein inhibitior | - | 0.9216 | 92.16% |
| P-glycoprotein substrate | - | 0.8299 | 82.99% |
| CYP3A4 substrate | - | 0.5198 | 51.98% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8631 | 86.31% |
| CYP3A4 inhibition | - | 0.8975 | 89.75% |
| CYP2C9 inhibition | - | 0.8199 | 81.99% |
| CYP2C19 inhibition | - | 0.7928 | 79.28% |
| CYP2D6 inhibition | - | 0.9128 | 91.28% |
| CYP1A2 inhibition | - | 0.6469 | 64.69% |
| CYP2C8 inhibition | - | 0.9560 | 95.60% |
| CYP inhibitory promiscuity | - | 0.8743 | 87.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6406 | 64.06% |
| Eye corrosion | - | 0.8812 | 88.12% |
| Eye irritation | + | 0.5438 | 54.38% |
| Skin irritation | + | 0.5499 | 54.99% |
| Skin corrosion | - | 0.9623 | 96.23% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4687 | 46.87% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.7265 | 72.65% |
| skin sensitisation | + | 0.7949 | 79.49% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6830 | 68.30% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7609 | 76.09% |
| Acute Oral Toxicity (c) | III | 0.4857 | 48.57% |
| Estrogen receptor binding | - | 0.8593 | 85.93% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.6935 | 69.35% |
| Glucocorticoid receptor binding | - | 0.6535 | 65.35% |
| Aromatase binding | - | 0.9200 | 92.00% |
| PPAR gamma | - | 0.9038 | 90.38% |
| Honey bee toxicity | - | 0.9402 | 94.02% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9742 | 97.42% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.51% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.31% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.64% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.30% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.30% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.24% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.70% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.51% | 94.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.19% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.32% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.04% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.86% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.73% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.44% | 83.82% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73020766 |
| LOTUS | LTS0146823 |
| wikiData | Q105206812 |