[(3R,4R,4aR,6S,7S)-3,6-dibromo-7-chloro-1,4,4a,7-tetramethyl-3,4,5,6,8,9-hexahydro-2H-benzo[7]annulen-2-yl] acetate
| Internal ID | e304e967-fa29-4146-9aad-d4c38b66f67e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(3R,4R,4aR,6S,7S)-3,6-dibromo-7-chloro-1,4,4a,7-tetramethyl-3,4,5,6,8,9-hexahydro-2H-benzo[7]annulen-2-yl] acetate |
| SMILES (Canonical) | CC1C(C(C(=C2C1(CC(C(CC2)(C)Cl)Br)C)C)OC(=O)C)Br |
| SMILES (Isomeric) | C[C@H]1[C@H](C(C(=C2[C@@]1(C[C@@H]([C@@](CC2)(C)Cl)Br)C)C)OC(=O)C)Br |
| InChI | InChI=1S/C17H25Br2ClO2/c1-9-12-6-7-17(5,20)13(18)8-16(12,4)10(2)14(19)15(9)22-11(3)21/h10,13-15H,6-8H2,1-5H3/t10-,13-,14+,15?,16+,17-/m0/s1 |
| InChI Key | LCWJRZIFKUXWLD-AQLMBVKZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H25Br2ClO2 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 455.98893 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.60 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(3R,4R,4aR,6S,7S)-3,6-dibromo-7-chloro-1,4,4a,7-tetramethyl-3,4,5,6,8,9-hexahydro-2H-benzo[7]annulen-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/85c55f40-8570-11ee-8890-25e1316fb753.jpg "2D Structure of [(3R,4R,4aR,6S,7S)-3,6-dibromo-7-chloro-1,4,4a,7-tetramethyl-3,4,5,6,8,9-hexahydro-2H-benzo[7]annulen-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6099 | 60.99% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5652 | 56.52% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.8909 | 89.09% |
| OATP1B3 inhibitior | + | 0.9293 | 92.93% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8336 | 83.36% |
| P-glycoprotein inhibitior | - | 0.7027 | 70.27% |
| P-glycoprotein substrate | - | 0.8305 | 83.05% |
| CYP3A4 substrate | + | 0.6615 | 66.15% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | - | 0.8087 | 80.87% |
| CYP2C9 inhibition | - | 0.6572 | 65.72% |
| CYP2C19 inhibition | - | 0.7016 | 70.16% |
| CYP2D6 inhibition | - | 0.8993 | 89.93% |
| CYP1A2 inhibition | - | 0.7135 | 71.35% |
| CYP2C8 inhibition | - | 0.7501 | 75.01% |
| CYP inhibitory promiscuity | - | 0.8774 | 87.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7862 | 78.62% |
| Carcinogenicity (trinary) | Non-required | 0.4631 | 46.31% |
| Eye corrosion | - | 0.9711 | 97.11% |
| Eye irritation | - | 0.8896 | 88.96% |
| Skin irritation | - | 0.5591 | 55.91% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5422 | 54.22% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.5299 | 52.99% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5939 | 59.39% |
| Acute Oral Toxicity (c) | III | 0.7312 | 73.12% |
| Estrogen receptor binding | + | 0.7623 | 76.23% |
| Androgen receptor binding | - | 0.5149 | 51.49% |
| Thyroid receptor binding | + | 0.7353 | 73.53% |
| Glucocorticoid receptor binding | + | 0.6687 | 66.87% |
| Aromatase binding | + | 0.5399 | 53.99% |
| PPAR gamma | + | 0.5260 | 52.60% |
| Honey bee toxicity | - | 0.6246 | 62.46% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5945 | 59.45% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.24% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.34% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.00% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.86% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.50% | 97.25% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.00% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.40% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.11% | 89.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.51% | 92.94% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.16% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.34% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.14% | 95.89% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 83.06% | 96.09% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.48% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.65% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.55% | 93.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.17% | 98.95% |
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 | 162926417 |
| LOTUS | LTS0040917 |
| wikiData | Q105150027 |