(1S,3R,4R)-3-bromo-4-chloro-1-[(5R)-5-hydroxy-6-methylhepta-1,6-dien-2-yl]-4-methylcyclohexan-1-ol
| Internal ID | 04c1d955-1c16-4853-8e52-9c8654ddf34c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,3R,4R)-3-bromo-4-chloro-1-[(5R)-5-hydroxy-6-methylhepta-1,6-dien-2-yl]-4-methylcyclohexan-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24BrClO2/c1-10(2)12(18)6-5-11(3)15(19)8-7-14(4,17)13(16)9-15/h12-13,18-19H,1,3,5-9H2,2,4H3/t12-,13-,14-,15+/m1/s1 |
| InChI Key | DCHVPEBIMVAEJJ-TUVASFSCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24BrClO2 |
| Molecular Weight | 351.70 g/mol |
| Exact Mass | 350.06482 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.94 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (1S,3R,4R)-3-bromo-4-chloro-1-[(5R)-5-hydroxy-6-methylhepta-1,6-dien-2-yl]-4-methylcyclohexan-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1s3r4r-3-bromo-4-chloro-1-5r-5-hydroxy-6-methylhepta-16-dien-2-yl-4-methylcyclohexan-1-ol.jpg "2D Structure of (1S,3R,4R)-3-bromo-4-chloro-1-[(5R)-5-hydroxy-6-methylhepta-1,6-dien-2-yl]-4-methylcyclohexan-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | - | 0.5580 | 55.80% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6393 | 63.93% |
| OATP2B1 inhibitior | - | 0.8527 | 85.27% |
| OATP1B1 inhibitior | + | 0.9415 | 94.15% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8463 | 84.63% |
| P-glycoprotein inhibitior | - | 0.9268 | 92.68% |
| P-glycoprotein substrate | - | 0.7574 | 75.74% |
| CYP3A4 substrate | + | 0.6047 | 60.47% |
| CYP2C9 substrate | - | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.7642 | 76.42% |
| CYP3A4 inhibition | - | 0.5067 | 50.67% |
| CYP2C9 inhibition | - | 0.7000 | 70.00% |
| CYP2C19 inhibition | - | 0.7127 | 71.27% |
| CYP2D6 inhibition | - | 0.8634 | 86.34% |
| CYP1A2 inhibition | - | 0.8437 | 84.37% |
| CYP2C8 inhibition | - | 0.9258 | 92.58% |
| CYP inhibitory promiscuity | - | 0.6886 | 68.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7373 | 73.73% |
| Carcinogenicity (trinary) | Non-required | 0.5958 | 59.58% |
| Eye corrosion | - | 0.9698 | 96.98% |
| Eye irritation | - | 0.8026 | 80.26% |
| Skin irritation | - | 0.6557 | 65.57% |
| Skin corrosion | - | 0.9327 | 93.27% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4412 | 44.12% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6507 | 65.07% |
| skin sensitisation | + | 0.5747 | 57.47% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6883 | 68.83% |
| Acute Oral Toxicity (c) | III | 0.7430 | 74.30% |
| Estrogen receptor binding | + | 0.5777 | 57.77% |
| Androgen receptor binding | - | 0.7821 | 78.21% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7360 | 73.60% |
| Aromatase binding | - | 0.4884 | 48.84% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.6844 | 68.44% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9940 | 99.40% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.69% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.60% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.12% | 96.61% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.34% | 97.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.28% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.51% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.26% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.97% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.56% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.40% | 95.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.01% | 98.75% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.19% | 92.86% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.48% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.85% | 96.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.92% | 92.29% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.49% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.87% | 89.34% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.66% | 89.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.55% | 95.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.37% | 94.00% |
| CHEMBL4822 | P56817 | Beta-secretase 1 | 80.28% | 97.35% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162917743 |
| LOTUS | LTS0237652 |
| wikiData | Q105306353 |