9-Bromo-8,8-dimethyl-11-methylidene-5-prop-1-en-2-yl-2,4-dioxabicyclo[5.3.1]undec-9-ene
| Internal ID | d63078da-e275-483f-8e34-0b634b040b3a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals |
| IUPAC Name | 9-bromo-8,8-dimethyl-11-methylidene-5-prop-1-en-2-yl-2,4-dioxabicyclo[5.3.1]undec-9-ene |
| SMILES (Canonical) | CC(=C)C1CC2C(=C)C(C=C(C2(C)C)Br)OCO1 |
| SMILES (Isomeric) | CC(=C)C1CC2C(=C)C(C=C(C2(C)C)Br)OCO1 |
| InChI | InChI=1S/C15H21BrO2/c1-9(2)12-6-11-10(3)13(18-8-17-12)7-14(16)15(11,4)5/h7,11-13H,1,3,6,8H2,2,4-5H3 |
| InChI Key | BQERDPIYHVBRCF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H21BrO2 |
| Molecular Weight | 313.23 g/mol |
| Exact Mass | 312.07249 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.19 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 9-Bromo-8,8-dimethyl-11-methylidene-5-prop-1-en-2-yl-2,4-dioxabicyclo[5.3.1]undec-9-ene](https://plantaedb.com/storage/docs/compounds/2023/11/9-bromo-88-dimethyl-11-methylidene-5-prop-1-en-2-yl-24-dioxabicyclo531undec-9-ene.jpg "2D Structure of 9-Bromo-8,8-dimethyl-11-methylidene-5-prop-1-en-2-yl-2,4-dioxabicyclo[5.3.1]undec-9-ene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.7386 | 73.86% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Lysosomes | 0.5108 | 51.08% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8697 | 86.97% |
| OATP1B3 inhibitior | + | 0.9312 | 93.12% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8125 | 81.25% |
| P-glycoprotein inhibitior | - | 0.8871 | 88.71% |
| P-glycoprotein substrate | - | 0.8036 | 80.36% |
| CYP3A4 substrate | + | 0.5762 | 57.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8017 | 80.17% |
| CYP3A4 inhibition | - | 0.6072 | 60.72% |
| CYP2C9 inhibition | - | 0.6840 | 68.40% |
| CYP2C19 inhibition | - | 0.5637 | 56.37% |
| CYP2D6 inhibition | - | 0.9025 | 90.25% |
| CYP1A2 inhibition | - | 0.5713 | 57.13% |
| CYP2C8 inhibition | - | 0.7869 | 78.69% |
| CYP inhibitory promiscuity | - | 0.6364 | 63.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7162 | 71.62% |
| Carcinogenicity (trinary) | Non-required | 0.5080 | 50.80% |
| Eye corrosion | - | 0.9539 | 95.39% |
| Eye irritation | - | 0.7374 | 73.74% |
| Skin irritation | - | 0.6336 | 63.36% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6760 | 67.60% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | + | 0.5234 | 52.34% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6099 | 60.99% |
| Acute Oral Toxicity (c) | III | 0.5726 | 57.26% |
| Estrogen receptor binding | - | 0.6684 | 66.84% |
| Androgen receptor binding | - | 0.6716 | 67.16% |
| Thyroid receptor binding | + | 0.5968 | 59.68% |
| Glucocorticoid receptor binding | - | 0.5704 | 57.04% |
| Aromatase binding | - | 0.6603 | 66.03% |
| PPAR gamma | - | 0.5815 | 58.15% |
| Honey bee toxicity | - | 0.7708 | 77.08% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9867 | 98.67% |
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 | 97.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.36% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.64% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.05% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.73% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.79% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.26% | 90.17% |
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| PubChem | 163005893 |
| LOTUS | LTS0263024 |
| wikiData | Q104944301 |