3-Bromobarekoxide
| Internal ID | c1042f37-3335-4824-bd49-b36949042490 |
| Taxonomy | Organoheterocyclic compounds > Epoxides |
| IUPAC Name | (1S,2R,5S,7R,10S,12R,14S)-5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H33BrO/c1-17(2)13-6-9-18(3)12-16-20(5,22-16)11-7-14(18)19(13,4)10-8-15(17)21/h13-16H,6-12H2,1-5H3/t13-,14-,15-,16+,18-,19-,20-/m0/s1 |
| InChI Key | XGMCPPZMRUYEQT-XLXYOEISSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C20H33BrO |
| Molecular Weight | 369.40 g/mol |
| Exact Mass | 368.17148 g/mol |
| Topological Polar Surface Area (TPSA) | 12.50 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.95 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (1S,2R,5S,7R,10S,12R,14S)-5-Bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.6430 | 64.30% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.6099 | 60.99% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.9520 | 95.20% |
| OATP1B3 inhibitior | + | 0.9602 | 96.02% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8145 | 81.45% |
| P-glycoprotein inhibitior | - | 0.8275 | 82.75% |
| P-glycoprotein substrate | - | 0.9085 | 90.85% |
| CYP3A4 substrate | + | 0.6353 | 63.53% |
| CYP2C9 substrate | - | 0.8084 | 80.84% |
| CYP2D6 substrate | - | 0.7418 | 74.18% |
| CYP3A4 inhibition | - | 0.9000 | 90.00% |
| CYP2C9 inhibition | + | 0.5323 | 53.23% |
| CYP2C19 inhibition | - | 0.5699 | 56.99% |
| CYP2D6 inhibition | - | 0.9088 | 90.88% |
| CYP1A2 inhibition | - | 0.6254 | 62.54% |
| CYP2C8 inhibition | - | 0.8778 | 87.78% |
| CYP inhibitory promiscuity | - | 0.7887 | 78.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7423 | 74.23% |
| Carcinogenicity (trinary) | Non-required | 0.6287 | 62.87% |
| Eye corrosion | - | 0.9459 | 94.59% |
| Eye irritation | - | 0.7324 | 73.24% |
| Skin irritation | - | 0.6854 | 68.54% |
| Skin corrosion | - | 0.9330 | 93.30% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4372 | 43.72% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.5721 | 57.21% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6096 | 60.96% |
| Acute Oral Toxicity (c) | III | 0.5773 | 57.73% |
| Estrogen receptor binding | + | 0.7936 | 79.36% |
| Androgen receptor binding | - | 0.4867 | 48.67% |
| Thyroid receptor binding | + | 0.7585 | 75.85% |
| Glucocorticoid receptor binding | + | 0.7589 | 75.89% |
| Aromatase binding | + | 0.7191 | 71.91% |
| PPAR gamma | - | 0.5423 | 54.23% |
| Honey bee toxicity | - | 0.7504 | 75.04% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9837 | 98.37% |
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 |
|---|---|---|---|---|
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.01% | 85.30% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.10% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.80% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.73% | 82.69% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.08% | 98.10% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.78% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.06% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.60% | 95.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.91% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.31% | 96.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.49% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.71% | 96.43% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 81.48% | 88.81% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.84% | 96.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.76% | 97.25% |
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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| PubChem | 15512039 |
| LOTUS | LTS0173767 |
| wikiData | Q105327669 |