(2S,5S,7aS)-5-bromo-2-(furan-3-yl)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1-benzofuran
| Internal ID | 1307f815-3de0-463b-a998-e72a7ddd1886 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (2S,5S,7aS)-5-bromo-2-(furan-3-yl)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1-benzofuran |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H21BrO2/c1-14(2)12-8-11(10-5-7-17-9-10)18-15(12,3)6-4-13(14)16/h5,7,9,11-13H,4,6,8H2,1-3H3/t11-,12?,13-,15-/m0/s1 |
| InChI Key | ZKFZTRNJQAXNQJ-CCYBCXGMSA-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) | 22.40 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.70 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.7610 | 76.10% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4402 | 44.02% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8183 | 81.83% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8623 | 86.23% |
| P-glycoprotein inhibitior | - | 0.8949 | 89.49% |
| P-glycoprotein substrate | - | 0.9125 | 91.25% |
| CYP3A4 substrate | + | 0.5808 | 58.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6845 | 68.45% |
| CYP3A4 inhibition | - | 0.9173 | 91.73% |
| CYP2C9 inhibition | - | 0.6203 | 62.03% |
| CYP2C19 inhibition | - | 0.5935 | 59.35% |
| CYP2D6 inhibition | - | 0.9208 | 92.08% |
| CYP1A2 inhibition | - | 0.7182 | 71.82% |
| CYP2C8 inhibition | - | 0.6526 | 65.26% |
| CYP inhibitory promiscuity | - | 0.6377 | 63.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7332 | 73.32% |
| Carcinogenicity (trinary) | Non-required | 0.5069 | 50.69% |
| Eye corrosion | - | 0.9696 | 96.96% |
| Eye irritation | - | 0.9802 | 98.02% |
| Skin irritation | - | 0.7651 | 76.51% |
| Skin corrosion | - | 0.9374 | 93.74% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7793 | 77.93% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6180 | 61.80% |
| skin sensitisation | - | 0.7055 | 70.55% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5767 | 57.67% |
| Acute Oral Toxicity (c) | II | 0.4247 | 42.47% |
| Estrogen receptor binding | + | 0.6806 | 68.06% |
| Androgen receptor binding | - | 0.5846 | 58.46% |
| Thyroid receptor binding | - | 0.5727 | 57.27% |
| Glucocorticoid receptor binding | + | 0.5977 | 59.77% |
| Aromatase binding | - | 0.4883 | 48.83% |
| PPAR gamma | - | 0.5319 | 53.19% |
| Honey bee toxicity | - | 0.8926 | 89.26% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9870 | 98.70% |
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 | 95.17% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.73% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.97% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.79% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.99% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.69% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.06% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.76% | 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 | 163029501 |
| LOTUS | LTS0257980 |
| wikiData | Q105378435 |