(E)-4-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one
| Internal ID | a353713b-d654-4d18-9d14-6890d616430d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (E)-4-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one |
| SMILES (Canonical) | CC(=O)C=CC1C(=C)CCC(C1(C)C)Br |
| SMILES (Isomeric) | CC(=O)/C=C/[C@H]1C(=C)CC[C@H](C1(C)C)Br |
| InChI | InChI=1S/C13H19BrO/c1-9-5-8-12(14)13(3,4)11(9)7-6-10(2)15/h6-7,11-12H,1,5,8H2,2-4H3/b7-6+/t11-,12+/m0/s1 |
| InChI Key | LEMBBCFARBQZEU-FNSAGKMKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H19BrO |
| Molecular Weight | 271.19 g/mol |
| Exact Mass | 270.06193 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.89 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (E)-4-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/e-4-1s3r-3-bromo-22-dimethyl-6-methylidenecyclohexylbut-3-en-2-one.jpg "2D Structure of (E)-4-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.7821 | 78.21% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4673 | 46.73% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.9285 | 92.85% |
| OATP1B3 inhibitior | + | 0.8624 | 86.24% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8928 | 89.28% |
| P-glycoprotein inhibitior | - | 0.9563 | 95.63% |
| P-glycoprotein substrate | - | 0.9148 | 91.48% |
| CYP3A4 substrate | + | 0.5550 | 55.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8798 | 87.98% |
| CYP3A4 inhibition | - | 0.8723 | 87.23% |
| CYP2C9 inhibition | - | 0.6528 | 65.28% |
| CYP2C19 inhibition | - | 0.6296 | 62.96% |
| CYP2D6 inhibition | - | 0.9190 | 91.90% |
| CYP1A2 inhibition | - | 0.7291 | 72.91% |
| CYP2C8 inhibition | - | 0.8879 | 88.79% |
| CYP inhibitory promiscuity | - | 0.6133 | 61.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6711 | 67.11% |
| Carcinogenicity (trinary) | Non-required | 0.5725 | 57.25% |
| Eye corrosion | - | 0.8527 | 85.27% |
| Eye irritation | - | 0.8641 | 86.41% |
| Skin irritation | + | 0.6797 | 67.97% |
| Skin corrosion | - | 0.9329 | 93.29% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5711 | 57.11% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6269 | 62.69% |
| skin sensitisation | + | 0.7682 | 76.82% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.9447 | 94.47% |
| Nephrotoxicity | + | 0.5540 | 55.40% |
| Acute Oral Toxicity (c) | III | 0.8057 | 80.57% |
| Estrogen receptor binding | - | 0.8179 | 81.79% |
| Androgen receptor binding | - | 0.6651 | 66.51% |
| Thyroid receptor binding | - | 0.6880 | 68.80% |
| Glucocorticoid receptor binding | - | 0.7047 | 70.47% |
| Aromatase binding | - | 0.8169 | 81.69% |
| PPAR gamma | - | 0.8838 | 88.38% |
| Honey bee toxicity | - | 0.8402 | 84.02% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9886 | 98.86% |
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 | 95.13% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.91% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.14% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.38% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.21% | 90.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.53% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.68% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101482729 |
| LOTUS | LTS0031447 |
| wikiData | Q105150646 |