(4R,6R,7aS)-6-bromo-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran-4-ol
| Internal ID | 1c985269-5552-4058-b58b-82746f705f47 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (4R,6R,7aS)-6-bromo-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran-4-ol |
| SMILES (Canonical) | CC1(C(CC2C(=CCO2)C1O)Br)C |
| SMILES (Isomeric) | CC1([C@@H](C[C@H]2C(=CCO2)[C@H]1O)Br)C |
| InChI | InChI=1S/C10H15BrO2/c1-10(2)8(11)5-7-6(9(10)12)3-4-13-7/h3,7-9,12H,4-5H2,1-2H3/t7-,8+,9+/m0/s1 |
| InChI Key | FDFKMTXRKNETHS-DJLDLDEBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H15BrO2 |
| Molecular Weight | 247.13 g/mol |
| Exact Mass | 246.02554 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.87 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.5361 | 53.61% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5505 | 55.05% |
| OATP2B1 inhibitior | - | 0.8538 | 85.38% |
| OATP1B1 inhibitior | + | 0.8907 | 89.07% |
| OATP1B3 inhibitior | + | 0.9644 | 96.44% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9400 | 94.00% |
| P-glycoprotein inhibitior | - | 0.9690 | 96.90% |
| P-glycoprotein substrate | - | 0.9383 | 93.83% |
| CYP3A4 substrate | + | 0.5287 | 52.87% |
| CYP2C9 substrate | - | 0.6091 | 60.91% |
| CYP2D6 substrate | - | 0.7241 | 72.41% |
| CYP3A4 inhibition | - | 0.9546 | 95.46% |
| CYP2C9 inhibition | - | 0.7487 | 74.87% |
| CYP2C19 inhibition | - | 0.7056 | 70.56% |
| CYP2D6 inhibition | - | 0.9003 | 90.03% |
| CYP1A2 inhibition | - | 0.6814 | 68.14% |
| CYP2C8 inhibition | - | 0.9087 | 90.87% |
| CYP inhibitory promiscuity | - | 0.5679 | 56.79% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8563 | 85.63% |
| Carcinogenicity (trinary) | Non-required | 0.4598 | 45.98% |
| Eye corrosion | - | 0.9635 | 96.35% |
| Eye irritation | - | 0.6115 | 61.15% |
| Skin irritation | - | 0.6769 | 67.69% |
| Skin corrosion | - | 0.9185 | 91.85% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4723 | 47.23% |
| Micronuclear | - | 0.7441 | 74.41% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.6595 | 65.95% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6197 | 61.97% |
| Acute Oral Toxicity (c) | III | 0.5514 | 55.14% |
| Estrogen receptor binding | - | 0.8243 | 82.43% |
| Androgen receptor binding | - | 0.7784 | 77.84% |
| Thyroid receptor binding | - | 0.7712 | 77.12% |
| Glucocorticoid receptor binding | - | 0.8224 | 82.24% |
| Aromatase binding | - | 0.9185 | 91.85% |
| PPAR gamma | - | 0.7571 | 75.71% |
| Honey bee toxicity | - | 0.7174 | 71.74% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9761 | 97.61% |
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 | 96.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.28% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.56% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.31% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.67% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.90% | 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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| There are no matching plants. |
| PubChem | 163034890 |
| LOTUS | LTS0221324 |
| wikiData | Q104993557 |