Furo(3,4-b)(1)benzoxepin, 7-bromo-1,3,3a,4a,5,6,7,8,8a,9-decahydro-4a,8,8-trimethyl-, (3aR,4aS,7S,8aS)-
| Internal ID | 8270ab1e-ca76-438b-b86b-bb8d9c647007 |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | (5aS,7S,9aS,10aR)-7-bromo-6,6,9a-trimethyl-1,3,5,5a,7,8,9,10a-octahydrofuro[3,4-b][1]benzoxepine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H23BrO2/c1-14(2)12-5-4-10-8-17-9-11(10)18-15(12,3)7-6-13(14)16/h4,11-13H,5-9H2,1-3H3/t11-,12-,13-,15-/m0/s1 |
| InChI Key | DDKCCVWYONKPQR-ABHRYQDASA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C15H23BrO2 |
| Molecular Weight | 315.25 g/mol |
| Exact Mass | 314.08814 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| Furo(3,4-b)(1)benzoxepin, 7-bromo-1,3,3a,4a,5,6,7,8,8a,9-decahydro-4a,8,8-trimethyl-, (3aR,4aS,7S,8aS)- |
| DTXSID10227983 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.7585 | 75.85% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4809 | 48.09% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.9434 | 94.34% |
| OATP1B3 inhibitior | + | 0.9517 | 95.17% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8882 | 88.82% |
| P-glycoprotein inhibitior | - | 0.8868 | 88.68% |
| P-glycoprotein substrate | - | 0.9024 | 90.24% |
| CYP3A4 substrate | + | 0.5630 | 56.30% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.7600 | 76.00% |
| CYP3A4 inhibition | - | 0.9226 | 92.26% |
| CYP2C9 inhibition | - | 0.7330 | 73.30% |
| CYP2C19 inhibition | - | 0.6955 | 69.55% |
| CYP2D6 inhibition | - | 0.8917 | 89.17% |
| CYP1A2 inhibition | - | 0.6891 | 68.91% |
| CYP2C8 inhibition | - | 0.8176 | 81.76% |
| CYP inhibitory promiscuity | - | 0.7755 | 77.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7932 | 79.32% |
| Carcinogenicity (trinary) | Non-required | 0.4585 | 45.85% |
| Eye corrosion | - | 0.9730 | 97.30% |
| Eye irritation | - | 0.9383 | 93.83% |
| Skin irritation | - | 0.7554 | 75.54% |
| Skin corrosion | - | 0.9275 | 92.75% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5440 | 54.40% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6380 | 63.80% |
| skin sensitisation | - | 0.6478 | 64.78% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7293 | 72.93% |
| Acute Oral Toxicity (c) | III | 0.5579 | 55.79% |
| Estrogen receptor binding | + | 0.5316 | 53.16% |
| Androgen receptor binding | + | 0.5466 | 54.66% |
| Thyroid receptor binding | + | 0.6483 | 64.83% |
| Glucocorticoid receptor binding | - | 0.4696 | 46.96% |
| Aromatase binding | - | 0.6782 | 67.82% |
| PPAR gamma | - | 0.6366 | 63.66% |
| Honey bee toxicity | - | 0.8152 | 81.52% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9716 | 97.16% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.39% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.71% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.44% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.29% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.25% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.43% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.42% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.37% | 97.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.20% | 95.38% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.78% | 86.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.68% | 94.45% |
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 | 157029 |
| LOTUS | LTS0055279 |
| wikiData | Q72453970 |