(8-bromo-7-hydroxy-3a,9-dimethyl-5,6-dioxo-1-propan-2-yl-2,3,4,10b-tetrahydro-1H-benzo[e]azulen-4-yl) acetate
| Internal ID | e63f4f2b-9c62-4080-9caa-732237245953 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones |
| IUPAC Name | (8-bromo-7-hydroxy-3a,9-dimethyl-5,6-dioxo-1-propan-2-yl-2,3,4,10b-tetrahydro-1H-benzo[e]azulen-4-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H25BrO5/c1-9(2)12-6-7-21(5)15(12)13-8-10(3)16(22)17(24)14(13)18(25)19(26)20(21)27-11(4)23/h8-9,12,15,20,24H,6-7H2,1-5H3 |
| InChI Key | RIFRKOGZXWRBEW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H25BrO5 |
| Molecular Weight | 437.30 g/mol |
| Exact Mass | 436.08854 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.32 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (8-bromo-7-hydroxy-3a,9-dimethyl-5,6-dioxo-1-propan-2-yl-2,3,4,10b-tetrahydro-1H-benzo[e]azulen-4-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/975a0fa0-87f8-11ee-97c9-d93a1b42a739.jpg "2D Structure of (8-bromo-7-hydroxy-3a,9-dimethyl-5,6-dioxo-1-propan-2-yl-2,3,4,10b-tetrahydro-1H-benzo[e]azulen-4-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9887 | 98.87% |
| Caco-2 | + | 0.7358 | 73.58% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5505 | 55.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8677 | 86.77% |
| OATP1B3 inhibitior | + | 0.9048 | 90.48% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6351 | 63.51% |
| P-glycoprotein inhibitior | - | 0.5628 | 56.28% |
| P-glycoprotein substrate | - | 0.7456 | 74.56% |
| CYP3A4 substrate | + | 0.6974 | 69.74% |
| CYP2C9 substrate | + | 0.6173 | 61.73% |
| CYP2D6 substrate | - | 0.8652 | 86.52% |
| CYP3A4 inhibition | - | 0.9128 | 91.28% |
| CYP2C9 inhibition | + | 0.5070 | 50.70% |
| CYP2C19 inhibition | - | 0.8144 | 81.44% |
| CYP2D6 inhibition | - | 0.9174 | 91.74% |
| CYP1A2 inhibition | - | 0.6378 | 63.78% |
| CYP2C8 inhibition | + | 0.4687 | 46.87% |
| CYP inhibitory promiscuity | - | 0.9497 | 94.97% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8058 | 80.58% |
| Carcinogenicity (trinary) | Non-required | 0.4142 | 41.42% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.8004 | 80.04% |
| Skin irritation | - | 0.6186 | 61.86% |
| Skin corrosion | - | 0.8907 | 89.07% |
| Ames mutagenesis | - | 0.6023 | 60.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5503 | 55.03% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6917 | 69.17% |
| skin sensitisation | - | 0.7700 | 77.00% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7863 | 78.63% |
| Acute Oral Toxicity (c) | III | 0.6289 | 62.89% |
| Estrogen receptor binding | + | 0.6296 | 62.96% |
| Androgen receptor binding | + | 0.7763 | 77.63% |
| Thyroid receptor binding | + | 0.5144 | 51.44% |
| Glucocorticoid receptor binding | + | 0.8159 | 81.59% |
| Aromatase binding | - | 0.6439 | 64.39% |
| PPAR gamma | + | 0.6139 | 61.39% |
| Honey bee toxicity | - | 0.7547 | 75.47% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.34% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.14% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.38% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.66% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.79% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.89% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.78% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.97% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.59% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.94% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.12% | 93.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.08% | 91.19% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.18% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.23% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.25% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.11% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.95% | 96.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.98% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.34% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.34% | 91.07% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.19% | 93.18% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.09% | 90.08% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.07% | 96.21% |
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 | 162895963 |
| LOTUS | LTS0224308 |
| wikiData | Q105236822 |