(1R,3R,4S,8S)-3-bromo-4-hydroxy-2,2,8-trimethyltricyclo[6.2.2.01,6]dodec-6-en-9-one
| Internal ID | eb4349d1-5fdf-4061-94ae-6abde8b5b050 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | (1R,3R,4S,8S)-3-bromo-4-hydroxy-2,2,8-trimethyltricyclo[6.2.2.01,6]dodec-6-en-9-one |
| SMILES (Canonical) | CC1(C(C(CC2=CC3(CCC21CC3=O)C)O)Br)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@]3(CC1=O)C(=C2)C[C@@H]([C@@H](C3(C)C)Br)O |
| InChI | InChI=1S/C15H21BrO2/c1-13(2)12(16)10(17)6-9-7-14(3)4-5-15(9,13)8-11(14)18/h7,10,12,17H,4-6,8H2,1-3H3/t10-,12-,14-,15+/m0/s1 |
| InChI Key | SFFSPNSTMBIYDQ-HQRZJTNHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H21BrO2 |
| Molecular Weight | 313.23 g/mol |
| Exact Mass | 312.07249 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,3R,4S,8S)-3-bromo-4-hydroxy-2,2,8-trimethyltricyclo[6.2.2.01,6]dodec-6-en-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/1r3r4s8s-3-bromo-4-hydroxy-228-trimethyltricyclo622016dodec-6-en-9-one.jpg "2D Structure of (1R,3R,4S,8S)-3-bromo-4-hydroxy-2,2,8-trimethyltricyclo[6.2.2.01,6]dodec-6-en-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8149 | 81.49% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6638 | 66.38% |
| OATP2B1 inhibitior | - | 0.8498 | 84.98% |
| OATP1B1 inhibitior | + | 0.9203 | 92.03% |
| OATP1B3 inhibitior | + | 0.9733 | 97.33% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.5415 | 54.15% |
| P-glycoprotein inhibitior | - | 0.9393 | 93.93% |
| P-glycoprotein substrate | - | 0.8676 | 86.76% |
| CYP3A4 substrate | + | 0.5302 | 53.02% |
| CYP2C9 substrate | - | 0.6334 | 63.34% |
| CYP2D6 substrate | - | 0.7866 | 78.66% |
| CYP3A4 inhibition | - | 0.8456 | 84.56% |
| CYP2C9 inhibition | - | 0.7637 | 76.37% |
| CYP2C19 inhibition | - | 0.8742 | 87.42% |
| CYP2D6 inhibition | - | 0.9223 | 92.23% |
| CYP1A2 inhibition | - | 0.8855 | 88.55% |
| CYP2C8 inhibition | - | 0.8868 | 88.68% |
| CYP inhibitory promiscuity | - | 0.8693 | 86.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8834 | 88.34% |
| Carcinogenicity (trinary) | Non-required | 0.5246 | 52.46% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.7796 | 77.96% |
| Skin irritation | + | 0.5079 | 50.79% |
| Skin corrosion | - | 0.9609 | 96.09% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7599 | 75.99% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.7182 | 71.82% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5896 | 58.96% |
| Acute Oral Toxicity (c) | III | 0.7500 | 75.00% |
| Estrogen receptor binding | - | 0.8737 | 87.37% |
| Androgen receptor binding | + | 0.5823 | 58.23% |
| Thyroid receptor binding | - | 0.6576 | 65.76% |
| Glucocorticoid receptor binding | - | 0.5875 | 58.75% |
| Aromatase binding | - | 0.6603 | 66.03% |
| PPAR gamma | - | 0.6584 | 65.84% |
| Honey bee toxicity | - | 0.9154 | 91.54% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 | 92.06% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.76% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.71% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.53% | 94.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.85% | 85.30% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.02% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.43% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.45% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.28% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.85% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.06% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.29% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.22% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.04% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101838115 |
| LOTUS | LTS0250380 |
| wikiData | Q105251736 |