(3R,3aR,8bR)-7-bromo-3,3a,6,8b-tetramethyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran
| Internal ID | d85300d6-d620-4c14-b2a4-c730e594dd38 |
| Taxonomy | Organoheterocyclic compounds > Coumarans |
| IUPAC Name | (3R,3aR,8bR)-7-bromo-3,3a,6,8b-tetramethyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H19BrO/c1-9-7-13-11(8-12(9)16)14(3)6-5-10(2)15(14,4)17-13/h7-8,10H,5-6H2,1-4H3/t10-,14-,15-/m1/s1 |
| InChI Key | AZMIIVUEOLBHBL-VCTAVGKDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H19BrO |
| Molecular Weight | 295.21 g/mol |
| Exact Mass | 294.06193 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.60 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3R,3aR,8bR)-7-bromo-3,3a,6,8b-tetramethyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran](https://plantaedb.com/storage/docs/compounds/2023/11/3r3ar8br-7-bromo-33a68b-tetramethyl-23-dihydro-1h-cyclopentab1benzofuran.jpg "2D Structure of (3R,3aR,8bR)-7-bromo-3,3a,6,8b-tetramethyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.8929 | 89.29% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.6737 | 67.37% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9176 | 91.76% |
| OATP1B3 inhibitior | + | 0.9525 | 95.25% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.6204 | 62.04% |
| P-glycoprotein inhibitior | - | 0.9368 | 93.68% |
| P-glycoprotein substrate | - | 0.8915 | 89.15% |
| CYP3A4 substrate | + | 0.5307 | 53.07% |
| CYP2C9 substrate | + | 0.6183 | 61.83% |
| CYP2D6 substrate | + | 0.4156 | 41.56% |
| CYP3A4 inhibition | - | 0.8466 | 84.66% |
| CYP2C9 inhibition | - | 0.6050 | 60.50% |
| CYP2C19 inhibition | - | 0.5382 | 53.82% |
| CYP2D6 inhibition | - | 0.8587 | 85.87% |
| CYP1A2 inhibition | + | 0.7016 | 70.16% |
| CYP2C8 inhibition | - | 0.6560 | 65.60% |
| CYP inhibitory promiscuity | + | 0.6244 | 62.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6875 | 68.75% |
| Carcinogenicity (trinary) | Non-required | 0.3990 | 39.90% |
| Eye corrosion | - | 0.9379 | 93.79% |
| Eye irritation | - | 0.5545 | 55.45% |
| Skin irritation | - | 0.6192 | 61.92% |
| Skin corrosion | - | 0.9033 | 90.33% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4316 | 43.16% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5699 | 56.99% |
| skin sensitisation | - | 0.5532 | 55.32% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6345 | 63.45% |
| Acute Oral Toxicity (c) | III | 0.5531 | 55.31% |
| Estrogen receptor binding | + | 0.6233 | 62.33% |
| Androgen receptor binding | + | 0.6626 | 66.26% |
| Thyroid receptor binding | + | 0.6309 | 63.09% |
| Glucocorticoid receptor binding | - | 0.7169 | 71.69% |
| Aromatase binding | - | 0.6198 | 61.98% |
| PPAR gamma | - | 0.5076 | 50.76% |
| Honey bee toxicity | - | 0.9074 | 90.74% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9838 | 98.38% |
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 | 96.35% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 94.33% | 94.80% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 91.49% | 86.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.81% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.00% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.01% | 90.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.35% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.66% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.85% | 96.43% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.09% | 89.62% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.57% | 90.24% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.48% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.90% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.47% | 97.14% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.05% | 82.38% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.49% | 98.99% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.40% | 80.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.07% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.06% | 93.18% |
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 | 12306857 |
| LOTUS | LTS0226033 |
| wikiData | Q104921790 |