(3S)-3-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-4-[(2R)-3,3-dimethyloxiran-2-yl]-3-hydroxybutan-2-one
| Internal ID | f5dd2bd6-5d5d-428f-a829-a0cd2f9d7ba5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids |
| IUPAC Name | (3S)-3-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-4-[(2R)-3,3-dimethyloxiran-2-yl]-3-hydroxybutan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24BrClO3/c1-9(18)15(19,8-12-13(2,3)20-12)10-5-6-14(4,17)11(16)7-10/h10-12,19H,5-8H2,1-4H3/t10-,11-,12+,14-,15+/m0/s1 |
| InChI Key | CYLYPTSAEXHPFD-ZZVJUGKHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24BrClO3 |
| Molecular Weight | 367.70 g/mol |
| Exact Mass | 366.05973 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3S)-3-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-4-[(2R)-3,3-dimethyloxiran-2-yl]-3-hydroxybutan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/cba2d600-8531-11ee-84e6-51edca362ebf.jpg "2D Structure of (3S)-3-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-4-[(2R)-3,3-dimethyloxiran-2-yl]-3-hydroxybutan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | + | 0.6242 | 62.42% |
| Blood Brain Barrier | + | 0.7271 | 72.71% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7582 | 75.82% |
| OATP2B1 inhibitior | - | 0.8516 | 85.16% |
| OATP1B1 inhibitior | + | 0.9009 | 90.09% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.6829 | 68.29% |
| P-glycoprotein inhibitior | - | 0.8899 | 88.99% |
| P-glycoprotein substrate | - | 0.8165 | 81.65% |
| CYP3A4 substrate | + | 0.6416 | 64.16% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.8213 | 82.13% |
| CYP3A4 inhibition | - | 0.6436 | 64.36% |
| CYP2C9 inhibition | - | 0.5989 | 59.89% |
| CYP2C19 inhibition | - | 0.6277 | 62.77% |
| CYP2D6 inhibition | - | 0.8753 | 87.53% |
| CYP1A2 inhibition | - | 0.7835 | 78.35% |
| CYP2C8 inhibition | - | 0.5673 | 56.73% |
| CYP inhibitory promiscuity | - | 0.8447 | 84.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7476 | 74.76% |
| Carcinogenicity (trinary) | Non-required | 0.6016 | 60.16% |
| Eye corrosion | - | 0.9644 | 96.44% |
| Eye irritation | - | 0.9608 | 96.08% |
| Skin irritation | - | 0.6516 | 65.16% |
| Skin corrosion | - | 0.9129 | 91.29% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5603 | 56.03% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6376 | 63.76% |
| skin sensitisation | - | 0.5622 | 56.22% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.7882 | 78.82% |
| Acute Oral Toxicity (c) | III | 0.5822 | 58.22% |
| Estrogen receptor binding | + | 0.7496 | 74.96% |
| Androgen receptor binding | - | 0.6043 | 60.43% |
| Thyroid receptor binding | + | 0.6904 | 69.04% |
| Glucocorticoid receptor binding | + | 0.6754 | 67.54% |
| Aromatase binding | - | 0.6369 | 63.69% |
| PPAR gamma | - | 0.7475 | 74.75% |
| Honey bee toxicity | - | 0.6272 | 62.72% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9569 | 95.69% |
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 | 97.43% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.75% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.39% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.19% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.08% | 96.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.06% | 94.75% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.05% | 89.05% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.79% | 96.77% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.31% | 96.38% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.05% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.77% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.83% | 89.34% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.29% | 98.75% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.44% | 97.28% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.68% | 92.62% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.52% | 97.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.40% | 91.07% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.94% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.39% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.29% | 95.89% |
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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| There are no matching plants. |
| PubChem | 162984346 |
| LOTUS | LTS0173149 |
| wikiData | Q104972404 |