2-bromo-4-[(E)-4-(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)-2-hydroxybut-3-en-2-yl]-1-methylcyclohexan-1-ol
| Internal ID | a70cb85f-3aca-4555-9e2c-459930950262 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-bromo-4-[(E)-4-(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)-2-hydroxybut-3-en-2-yl]-1-methylcyclohexan-1-ol |
| SMILES (Canonical) | CC1(C(CCC(=C)C1C=CC(C)(C2CCC(C(C2)Br)(C)O)O)Br)C |
| SMILES (Isomeric) | CC1(C(CCC(=C)C1/C=C/C(C)(C2CCC(C(C2)Br)(C)O)O)Br)C |
| InChI | InChI=1S/C20H32Br2O2/c1-13-6-7-16(21)18(2,3)15(13)9-11-19(4,23)14-8-10-20(5,24)17(22)12-14/h9,11,14-17,23-24H,1,6-8,10,12H2,2-5H3/b11-9+ |
| InChI Key | BJRGCOCQXMDCDB-PKNBQFBNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32Br2O2 |
| Molecular Weight | 464.30 g/mol |
| Exact Mass | 464.07486 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.36 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-bromo-4-[(E)-4-(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)-2-hydroxybut-3-en-2-yl]-1-methylcyclohexan-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/d1df3cc0-8737-11ee-9b3f-4d15b529d949.jpg "2D Structure of 2-bromo-4-[(E)-4-(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)-2-hydroxybut-3-en-2-yl]-1-methylcyclohexan-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | - | 0.5336 | 53.36% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6727 | 67.27% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8963 | 89.63% |
| OATP1B3 inhibitior | + | 0.9098 | 90.98% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.7660 | 76.60% |
| P-glycoprotein inhibitior | - | 0.8761 | 87.61% |
| P-glycoprotein substrate | - | 0.8050 | 80.50% |
| CYP3A4 substrate | + | 0.6460 | 64.60% |
| CYP2C9 substrate | - | 0.7629 | 76.29% |
| CYP2D6 substrate | - | 0.7986 | 79.86% |
| CYP3A4 inhibition | - | 0.7853 | 78.53% |
| CYP2C9 inhibition | - | 0.6721 | 67.21% |
| CYP2C19 inhibition | - | 0.6986 | 69.86% |
| CYP2D6 inhibition | - | 0.9070 | 90.70% |
| CYP1A2 inhibition | - | 0.8849 | 88.49% |
| CYP2C8 inhibition | + | 0.4472 | 44.72% |
| CYP inhibitory promiscuity | - | 0.6773 | 67.73% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8499 | 84.99% |
| Carcinogenicity (trinary) | Non-required | 0.6079 | 60.79% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.9650 | 96.50% |
| Skin irritation | - | 0.6120 | 61.20% |
| Skin corrosion | - | 0.9540 | 95.40% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5749 | 57.49% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6305 | 63.05% |
| skin sensitisation | + | 0.5134 | 51.34% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5639 | 56.39% |
| Acute Oral Toxicity (c) | III | 0.7456 | 74.56% |
| Estrogen receptor binding | + | 0.5954 | 59.54% |
| Androgen receptor binding | - | 0.5105 | 51.05% |
| Thyroid receptor binding | + | 0.6553 | 65.53% |
| Glucocorticoid receptor binding | + | 0.7900 | 79.00% |
| Aromatase binding | + | 0.6038 | 60.38% |
| PPAR gamma | - | 0.5232 | 52.32% |
| Honey bee toxicity | - | 0.7123 | 71.23% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 99.18% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.06% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.68% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.49% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.43% | 96.09% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 87.72% | 92.51% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.58% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.18% | 97.79% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.44% | 91.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.18% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.83% | 97.09% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.72% | 99.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.55% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.13% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.85% | 97.05% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.55% | 90.24% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.15% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101967005 |
| LOTUS | LTS0017006 |
| wikiData | Q104937290 |