3,6,6-Trimethylcyclohepta-2,4-dien-1-one
| Internal ID | 1f077a7c-4430-4b25-958e-2d4921fc573f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | 3,6,6-trimethylcyclohepta-2,4-dien-1-one |
| SMILES (Canonical) | CC1=CC(=O)CC(C=C1)(C)C |
| SMILES (Isomeric) | CC1=CC(=O)CC(C=C1)(C)C |
| InChI | InChI=1S/C10H14O/c1-8-4-5-10(2,3)7-9(11)6-8/h4-6H,7H2,1-3H3 |
| InChI Key | ZANCPCGYQSRSLK-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C10H14O |
| Molecular Weight | 150.22 g/mol |
| Exact Mass | 150.104465066 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.49 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 2767-18-2 |
| DTXSID20558790 |
| 3,6,6-trimethylcyclohepta-2,4-dienone |
| 3,6,6-Trimethyl-2,4-cycloheptadien-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | + | 0.9694 | 96.94% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.4626 | 46.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9349 | 93.49% |
| OATP1B3 inhibitior | + | 0.9580 | 95.80% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8845 | 88.45% |
| P-glycoprotein inhibitior | - | 0.9832 | 98.32% |
| P-glycoprotein substrate | - | 0.9357 | 93.57% |
| CYP3A4 substrate | - | 0.5462 | 54.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8765 | 87.65% |
| CYP3A4 inhibition | - | 0.8720 | 87.20% |
| CYP2C9 inhibition | - | 0.8324 | 83.24% |
| CYP2C19 inhibition | - | 0.7601 | 76.01% |
| CYP2D6 inhibition | - | 0.9291 | 92.91% |
| CYP1A2 inhibition | - | 0.7922 | 79.22% |
| CYP2C8 inhibition | - | 0.9887 | 98.87% |
| CYP inhibitory promiscuity | - | 0.8873 | 88.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5817 | 58.17% |
| Carcinogenicity (trinary) | Warning | 0.4760 | 47.60% |
| Eye corrosion | - | 0.5608 | 56.08% |
| Eye irritation | + | 0.9915 | 99.15% |
| Skin irritation | + | 0.6650 | 66.50% |
| Skin corrosion | - | 0.8970 | 89.70% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7442 | 74.42% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6337 | 63.37% |
| skin sensitisation | + | 0.9307 | 93.07% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.7664 | 76.64% |
| Acute Oral Toxicity (c) | III | 0.7749 | 77.49% |
| Estrogen receptor binding | - | 0.9821 | 98.21% |
| Androgen receptor binding | - | 0.8818 | 88.18% |
| Thyroid receptor binding | - | 0.9055 | 90.55% |
| Glucocorticoid receptor binding | - | 0.8731 | 87.31% |
| Aromatase binding | - | 0.8818 | 88.18% |
| PPAR gamma | - | 0.8967 | 89.67% |
| Honey bee toxicity | - | 0.9713 | 97.13% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.6914 | 69.14% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.21% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.74% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.79% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.77% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.69% | 91.49% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.47% | 93.99% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.98% | 93.40% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.80% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.24% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.04% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.85% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.53% | 86.00% |
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.
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| PubChem | 14314225 |
| NPASS | NPC107815 |
| LOTUS | LTS0104512 |
| wikiData | Q82441213 |