[4-(4-Bromo-3,3-dimethylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl acetate
| Internal ID | 30533db0-3efd-429b-86c0-a2db31059852 |
| Taxonomy | Organohalogen compounds > Alkyl halides > Cyclohexyl halides |
| IUPAC Name | [4-(4-bromo-3,3-dimethylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H25BrO2/c1-12(19)20-11-13-4-6-14(7-5-13)15-8-9-16(18)17(2,3)10-15/h4,6,15-16H,5,7-11H2,1-3H3 |
| InChI Key | AFQJSKQVNKNDFD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H25BrO2 |
| Molecular Weight | 341.30 g/mol |
| Exact Mass | 340.10379 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.79 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [4-(4-Bromo-3,3-dimethylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4-4-bromo-33-dimethylcyclohexylcyclohexa-13-dien-1-ylmethyl-acetate.jpg "2D Structure of [4-(4-Bromo-3,3-dimethylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.5137 | 51.37% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8039 | 80.39% |
| OATP2B1 inhibitior | - | 0.8517 | 85.17% |
| OATP1B1 inhibitior | + | 0.9293 | 92.93% |
| OATP1B3 inhibitior | - | 0.2308 | 23.08% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.5518 | 55.18% |
| P-glycoprotein inhibitior | - | 0.8555 | 85.55% |
| P-glycoprotein substrate | - | 0.8989 | 89.89% |
| CYP3A4 substrate | + | 0.5979 | 59.79% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.8864 | 88.64% |
| CYP3A4 inhibition | - | 0.9632 | 96.32% |
| CYP2C9 inhibition | - | 0.6562 | 65.62% |
| CYP2C19 inhibition | - | 0.6170 | 61.70% |
| CYP2D6 inhibition | - | 0.9027 | 90.27% |
| CYP1A2 inhibition | - | 0.7333 | 73.33% |
| CYP2C8 inhibition | - | 0.6643 | 66.43% |
| CYP inhibitory promiscuity | + | 0.5615 | 56.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7279 | 72.79% |
| Carcinogenicity (trinary) | Non-required | 0.4741 | 47.41% |
| Eye corrosion | - | 0.9587 | 95.87% |
| Eye irritation | - | 0.7168 | 71.68% |
| Skin irritation | - | 0.7254 | 72.54% |
| Skin corrosion | - | 0.9837 | 98.37% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4037 | 40.37% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.5747 | 57.47% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6723 | 67.23% |
| Acute Oral Toxicity (c) | III | 0.5697 | 56.97% |
| Estrogen receptor binding | + | 0.7030 | 70.30% |
| Androgen receptor binding | - | 0.6326 | 63.26% |
| Thyroid receptor binding | - | 0.6491 | 64.91% |
| Glucocorticoid receptor binding | + | 0.7412 | 74.12% |
| Aromatase binding | - | 0.6381 | 63.81% |
| PPAR gamma | - | 0.5873 | 58.73% |
| Honey bee toxicity | - | 0.9054 | 90.54% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5055 | 50.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.25% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.47% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.09% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.16% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.10% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.91% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.32% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.16% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.10% | 82.69% |
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| PubChem | 74396671 |
| LOTUS | LTS0203189 |
| wikiData | Q104911415 |