Chamigrene,4-epoxy-A-
| Internal ID | 39da347f-4c53-460b-ac64-c6245ec377a6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | (1S,4S,4'R,6R)-4'-bromo-1,1',5',5'-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-4,6'-cyclohexene] |
| SMILES (Canonical) | CC1=CCC(C(C12CCC3(C(C2)O3)C)(C)C)Br |
| SMILES (Isomeric) | CC1=CC[C@H](C([C@]12CC[C@]3([C@@H](C2)O3)C)(C)C)Br |
| InChI | InChI=1S/C15H23BrO/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4)12(9-15)17-14/h5,11-12H,6-9H2,1-4H3/t11-,12-,14+,15+/m1/s1 |
| InChI Key | VPLRWHUXYUWXPS-UXOAXIEHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H23BrO |
| Molecular Weight | 299.25 g/mol |
| Exact Mass | 298.09323 g/mol |
| Topological Polar Surface Area (TPSA) | 12.50 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.45 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 53767-99-0 |
| CHAMIGRENE,4-EPOXY-A- |
| 10-Bromo-3,4-epoxychamigrene |
| DTXSID30474932 |
| NSC-329497 |
| 10-Bromo-3,4-epoxy-.alpha.-chamigrene |
| Spiro[2-cyclohexene-1, 5-bromo-2,6,6,6'-tetramethyl-, [1'R-[1'.alpha.,3'.alpha.(R*),6'.alpha.]]- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | + | 0.7427 | 74.27% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.5419 | 54.19% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.9472 | 94.72% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6944 | 69.44% |
| P-glycoprotein inhibitior | - | 0.9328 | 93.28% |
| P-glycoprotein substrate | - | 0.9038 | 90.38% |
| CYP3A4 substrate | + | 0.5825 | 58.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7576 | 75.76% |
| CYP3A4 inhibition | - | 0.8654 | 86.54% |
| CYP2C9 inhibition | + | 0.5356 | 53.56% |
| CYP2C19 inhibition | - | 0.5238 | 52.38% |
| CYP2D6 inhibition | - | 0.9078 | 90.78% |
| CYP1A2 inhibition | - | 0.6148 | 61.48% |
| CYP2C8 inhibition | - | 0.8731 | 87.31% |
| CYP inhibitory promiscuity | - | 0.6465 | 64.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7623 | 76.23% |
| Carcinogenicity (trinary) | Non-required | 0.5933 | 59.33% |
| Eye corrosion | - | 0.9668 | 96.68% |
| Eye irritation | - | 0.8672 | 86.72% |
| Skin irritation | - | 0.6253 | 62.53% |
| Skin corrosion | - | 0.9440 | 94.40% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6269 | 62.69% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6180 | 61.80% |
| skin sensitisation | + | 0.5107 | 51.07% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6762 | 67.62% |
| Acute Oral Toxicity (c) | III | 0.6150 | 61.50% |
| Estrogen receptor binding | - | 0.7019 | 70.19% |
| Androgen receptor binding | - | 0.5187 | 51.87% |
| Thyroid receptor binding | - | 0.5990 | 59.90% |
| Glucocorticoid receptor binding | - | 0.5643 | 56.43% |
| Aromatase binding | - | 0.7220 | 72.20% |
| PPAR gamma | - | 0.7159 | 71.59% |
| Honey bee toxicity | - | 0.7885 | 78.85% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.73% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.46% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.20% | 94.73% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.85% | 86.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.86% | 100.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 83.48% | 92.51% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.60% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.54% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.10% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11969562 |
| LOTUS | LTS0004190 |
| wikiData | Q82305109 |