(5-Methyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadec-9-en-14-yl) 3-bromobenzoate
| Internal ID | 0ad636da-a9a3-4b32-b97b-3aefbefbd45b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | (5-methyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadec-9-en-14-yl) 3-bromobenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H25BrO5/c1-14-6-3-2-4-9-17-10-11-18(19(26-17)13-20(23)25-14)27-21(24)15-7-5-8-16(22)12-15/h4-5,7-9,12,14,17-19H,2-3,6,10-11,13H2,1H3 |
| InChI Key | CXNXZZJPLGLUHA-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) | 61.80 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.58 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (5-Methyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadec-9-en-14-yl) 3-bromobenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/5-methyl-3-oxo-415-dioxabicyclo931pentadec-9-en-14-yl-3-bromobenzoate.jpg "2D Structure of (5-Methyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadec-9-en-14-yl) 3-bromobenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9857 | 98.57% |
| Caco-2 | - | 0.5724 | 57.24% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4418 | 44.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8626 | 86.26% |
| OATP1B3 inhibitior | + | 0.9183 | 91.83% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8873 | 88.73% |
| P-glycoprotein inhibitior | + | 0.6848 | 68.48% |
| P-glycoprotein substrate | - | 0.6598 | 65.98% |
| CYP3A4 substrate | + | 0.6408 | 64.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8688 | 86.88% |
| CYP3A4 inhibition | - | 0.6911 | 69.11% |
| CYP2C9 inhibition | - | 0.8168 | 81.68% |
| CYP2C19 inhibition | - | 0.7524 | 75.24% |
| CYP2D6 inhibition | - | 0.9170 | 91.70% |
| CYP1A2 inhibition | - | 0.5641 | 56.41% |
| CYP2C8 inhibition | + | 0.6176 | 61.76% |
| CYP inhibitory promiscuity | - | 0.8131 | 81.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8998 | 89.98% |
| Carcinogenicity (trinary) | Non-required | 0.4494 | 44.94% |
| Eye corrosion | - | 0.9574 | 95.74% |
| Eye irritation | - | 0.9085 | 90.85% |
| Skin irritation | - | 0.7201 | 72.01% |
| Skin corrosion | - | 0.9335 | 93.35% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7560 | 75.60% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5595 | 55.95% |
| skin sensitisation | - | 0.8354 | 83.54% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5313 | 53.13% |
| Acute Oral Toxicity (c) | III | 0.5507 | 55.07% |
| Estrogen receptor binding | + | 0.8129 | 81.29% |
| Androgen receptor binding | - | 0.5956 | 59.56% |
| Thyroid receptor binding | - | 0.5601 | 56.01% |
| Glucocorticoid receptor binding | - | 0.5218 | 52.18% |
| Aromatase binding | - | 0.5784 | 57.84% |
| PPAR gamma | + | 0.5370 | 53.70% |
| Honey bee toxicity | - | 0.8798 | 87.98% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5850 | 58.50% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.50% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.67% | 95.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 93.22% | 83.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.15% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.47% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.00% | 97.09% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 91.46% | 87.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.94% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.90% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.37% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.29% | 93.03% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.26% | 93.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.26% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.85% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.69% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.09% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.08% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.98% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.71% | 93.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.66% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.14% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.33% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163023690 |
| LOTUS | LTS0257543 |
| wikiData | Q104971936 |