(1R,3S,4S)-4-bromo-1-[(1R,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-3-chloro-4-methylcyclohexan-1-ol
| Internal ID | 9bc5cba6-4f68-4c02-b886-dc4096185322 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,3S,4S)-4-bromo-1-[(1R,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-3-chloro-4-methylcyclohexan-1-ol |
| SMILES (Canonical) | CC1(C(CCC1(C)C2(CCC(C(C2)Cl)(C)Br)O)Br)C |
| SMILES (Isomeric) | C[C@@]1(CC[C@@](C[C@@H]1Cl)([C@@]2(CC[C@@H](C2(C)C)Br)C)O)Br |
| InChI | InChI=1S/C15H25Br2ClO/c1-12(2)10(16)5-6-14(12,4)15(19)8-7-13(3,17)11(18)9-15/h10-11,19H,5-9H2,1-4H3/t10-,11-,13-,14+,15+/m0/s1 |
| InChI Key | RITYTGBWLLRFSG-XSXPHNMFSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H25Br2ClO |
| Molecular Weight | 416.60 g/mol |
| Exact Mass | 415.99402 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.25 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,3S,4S)-4-bromo-1-[(1R,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-3-chloro-4-methylcyclohexan-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1r3s4s-4-bromo-1-1r3s-3-bromo-122-trimethylcyclopentyl-3-chloro-4-methylcyclohexan-1-ol.jpg "2D Structure of (1R,3S,4S)-4-bromo-1-[(1R,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-3-chloro-4-methylcyclohexan-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.8124 | 81.24% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6851 | 68.51% |
| OATP2B1 inhibitior | - | 0.8514 | 85.14% |
| OATP1B1 inhibitior | + | 0.9446 | 94.46% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7469 | 74.69% |
| P-glycoprotein inhibitior | - | 0.9153 | 91.53% |
| P-glycoprotein substrate | - | 0.9161 | 91.61% |
| CYP3A4 substrate | + | 0.6081 | 60.81% |
| CYP2C9 substrate | - | 0.7948 | 79.48% |
| CYP2D6 substrate | - | 0.7826 | 78.26% |
| CYP3A4 inhibition | - | 0.9112 | 91.12% |
| CYP2C9 inhibition | - | 0.6903 | 69.03% |
| CYP2C19 inhibition | - | 0.8113 | 81.13% |
| CYP2D6 inhibition | - | 0.9178 | 91.78% |
| CYP1A2 inhibition | - | 0.8053 | 80.53% |
| CYP2C8 inhibition | - | 0.8792 | 87.92% |
| CYP inhibitory promiscuity | - | 0.8328 | 83.28% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7494 | 74.94% |
| Carcinogenicity (trinary) | Non-required | 0.5944 | 59.44% |
| Eye corrosion | - | 0.9466 | 94.66% |
| Eye irritation | - | 0.8028 | 80.28% |
| Skin irritation | + | 0.5635 | 56.35% |
| Skin corrosion | - | 0.8714 | 87.14% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5587 | 55.87% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5074 | 50.74% |
| skin sensitisation | + | 0.5262 | 52.62% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7518 | 75.18% |
| Acute Oral Toxicity (c) | III | 0.6941 | 69.41% |
| Estrogen receptor binding | + | 0.6345 | 63.45% |
| Androgen receptor binding | + | 0.5926 | 59.26% |
| Thyroid receptor binding | + | 0.6245 | 62.45% |
| Glucocorticoid receptor binding | + | 0.6683 | 66.83% |
| Aromatase binding | + | 0.6474 | 64.74% |
| PPAR gamma | - | 0.7102 | 71.02% |
| Honey bee toxicity | - | 0.8656 | 86.56% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9810 | 98.10% |
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 | 96.15% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.61% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.04% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.85% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.78% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.21% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.12% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.04% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.45% | 95.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.45% | 95.38% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.33% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.26% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.65% | 97.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.27% | 92.86% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 80.05% | 95.27% |
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 | 76900357 |
| LOTUS | LTS0015690 |
| wikiData | Q105237136 |