9-bromo-10-[2-(3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl)ethyl]-10-methyl-8,9,10a,11-tetrahydro-7H-benzo[c][1]benzoxepine-2-carboxylic acid
| Internal ID | 025b014a-a02c-4d31-8e0c-f47e93da7062 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 9-bromo-10-[2-(3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl)ethyl]-10-methyl-8,9,10a,11-tetrahydro-7H-benzo[c][1]benzoxepine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H36Br2O4/c1-25(2)21(27(4,32)12-10-22(25)28)9-11-26(3)19-14-18-13-16(24(30)31)5-7-20(18)33-15-17(19)6-8-23(26)29/h5,7,13,15,19,21-23,32H,6,8-12,14H2,1-4H3,(H,30,31) |
| InChI Key | JTJHSEFMUWUYLU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36Br2O4 |
| Molecular Weight | 584.40 g/mol |
| Exact Mass | 584.09599 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 7.11 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 9-bromo-10-[2-(3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl)ethyl]-10-methyl-8,9,10a,11-tetrahydro-7H-benzo[c][1]benzoxepine-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5f70caf0-8550-11ee-b8f6-87ed957f00fd.jpg "2D Structure of 9-bromo-10-[2-(3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl)ethyl]-10-methyl-8,9,10a,11-tetrahydro-7H-benzo[c][1]benzoxepine-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | - | 0.7866 | 78.66% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7722 | 77.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8387 | 83.87% |
| OATP1B3 inhibitior | + | 0.8782 | 87.82% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9453 | 94.53% |
| P-glycoprotein inhibitior | - | 0.4884 | 48.84% |
| P-glycoprotein substrate | - | 0.5639 | 56.39% |
| CYP3A4 substrate | + | 0.6485 | 64.85% |
| CYP2C9 substrate | - | 0.8097 | 80.97% |
| CYP2D6 substrate | - | 0.8708 | 87.08% |
| CYP3A4 inhibition | - | 0.6146 | 61.46% |
| CYP2C9 inhibition | - | 0.5857 | 58.57% |
| CYP2C19 inhibition | - | 0.6891 | 68.91% |
| CYP2D6 inhibition | - | 0.8699 | 86.99% |
| CYP1A2 inhibition | - | 0.5841 | 58.41% |
| CYP2C8 inhibition | + | 0.7071 | 70.71% |
| CYP inhibitory promiscuity | - | 0.6681 | 66.81% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7955 | 79.55% |
| Carcinogenicity (trinary) | Non-required | 0.5479 | 54.79% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9465 | 94.65% |
| Skin irritation | - | 0.6452 | 64.52% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4836 | 48.36% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7683 | 76.83% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5265 | 52.65% |
| Acute Oral Toxicity (c) | III | 0.5712 | 57.12% |
| Estrogen receptor binding | + | 0.9026 | 90.26% |
| Androgen receptor binding | + | 0.6579 | 65.79% |
| Thyroid receptor binding | + | 0.7197 | 71.97% |
| Glucocorticoid receptor binding | + | 0.7124 | 71.24% |
| Aromatase binding | + | 0.7521 | 75.21% |
| PPAR gamma | + | 0.6207 | 62.07% |
| Honey bee toxicity | - | 0.9070 | 90.70% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5852 | 58.52% |
| 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 | 95.44% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.68% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.09% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.68% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.67% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.86% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.04% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.76% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.47% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.53% | 91.19% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.26% | 89.05% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.38% | 93.99% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.07% | 90.24% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.00% | 95.71% |
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 | 74065849 |
| LOTUS | LTS0129934 |
| wikiData | Q105134796 |