(3S)-5-[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol
| Internal ID | 843d7dcb-1cc5-4063-b99b-5bb535aee7e9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3S)-5-[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H25BrO/c1-6-15(5,17)10-9-12-11(2)7-8-13(16)14(12,3)4/h6,12-13,17H,1-2,7-10H2,3-5H3/t12-,13-,15-/m1/s1 |
| InChI Key | DDROGZIGNULDJY-UMVBOHGHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H25BrO |
| Molecular Weight | 301.26 g/mol |
| Exact Mass | 300.10888 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.46 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3S)-5-[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3s-5-1r3r-3-bromo-22-dimethyl-6-methylidenecyclohexyl-3-methylpent-1-en-3-ol.jpg "2D Structure of (3S)-5-[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | + | 0.6056 | 60.56% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4747 | 47.47% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.8807 | 88.07% |
| OATP1B3 inhibitior | + | 0.9069 | 90.69% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7787 | 77.87% |
| P-glycoprotein inhibitior | - | 0.9355 | 93.55% |
| P-glycoprotein substrate | - | 0.8797 | 87.97% |
| CYP3A4 substrate | + | 0.5755 | 57.55% |
| CYP2C9 substrate | - | 0.5618 | 56.18% |
| CYP2D6 substrate | - | 0.7895 | 78.95% |
| CYP3A4 inhibition | - | 0.6912 | 69.12% |
| CYP2C9 inhibition | - | 0.6595 | 65.95% |
| CYP2C19 inhibition | - | 0.7704 | 77.04% |
| CYP2D6 inhibition | - | 0.9126 | 91.26% |
| CYP1A2 inhibition | - | 0.8334 | 83.34% |
| CYP2C8 inhibition | - | 0.7793 | 77.93% |
| CYP inhibitory promiscuity | - | 0.7185 | 71.85% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7373 | 73.73% |
| Carcinogenicity (trinary) | Non-required | 0.6384 | 63.84% |
| Eye corrosion | - | 0.9578 | 95.78% |
| Eye irritation | - | 0.8920 | 89.20% |
| Skin irritation | - | 0.5719 | 57.19% |
| Skin corrosion | - | 0.9609 | 96.09% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6245 | 62.45% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5947 | 59.47% |
| skin sensitisation | + | 0.7372 | 73.72% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6519 | 65.19% |
| Acute Oral Toxicity (c) | III | 0.7854 | 78.54% |
| Estrogen receptor binding | - | 0.6104 | 61.04% |
| Androgen receptor binding | - | 0.5283 | 52.83% |
| Thyroid receptor binding | - | 0.5983 | 59.83% |
| Glucocorticoid receptor binding | + | 0.7505 | 75.05% |
| Aromatase binding | - | 0.6837 | 68.37% |
| PPAR gamma | - | 0.4872 | 48.72% |
| Honey bee toxicity | - | 0.8701 | 87.01% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 | 94.30% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.99% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.83% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.69% | 96.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.66% | 90.93% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 86.85% | 81.29% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.31% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.64% | 98.95% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 84.40% | 99.43% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.60% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.18% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.94% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.67% | 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 | 163015525 |
| LOTUS | LTS0162135 |
| wikiData | Q104976735 |