(1R,9R,12R)-9-(dibromomethyl)-1,5,12-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
| Internal ID | 9897ead2-ce22-4121-8cf3-13f1dabf73db |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | (1R,9R,12R)-9-(dibromomethyl)-1,5,12-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18Br2O/c1-9-4-5-11-12(8-9)18-15(13(16)17)7-6-14(11,3)10(15)2/h4-5,8,10,13H,6-7H2,1-3H3/t10-,14-,15-/m1/s1 |
| InChI Key | GTPKNDAYUXHRNR-VCTAVGKDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18Br2O |
| Molecular Weight | 374.11 g/mol |
| Exact Mass | 373.97039 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.93 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,9R,12R)-9-(dibromomethyl)-1,5,12-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene](https://plantaedb.com/storage/docs/compounds/2023/11/1r9r12r-9-dibromomethyl-1512-trimethyl-8-oxatricyclo721027dodeca-2735-triene.jpg "2D Structure of (1R,9R,12R)-9-(dibromomethyl)-1,5,12-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.8779 | 87.79% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.6158 | 61.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8725 | 87.25% |
| OATP1B3 inhibitior | + | 0.9595 | 95.95% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7441 | 74.41% |
| P-glycoprotein inhibitior | - | 0.9265 | 92.65% |
| P-glycoprotein substrate | - | 0.8316 | 83.16% |
| CYP3A4 substrate | + | 0.5294 | 52.94% |
| CYP2C9 substrate | - | 0.5940 | 59.40% |
| CYP2D6 substrate | + | 0.4153 | 41.53% |
| CYP3A4 inhibition | - | 0.8121 | 81.21% |
| CYP2C9 inhibition | - | 0.5778 | 57.78% |
| CYP2C19 inhibition | - | 0.6024 | 60.24% |
| CYP2D6 inhibition | - | 0.8696 | 86.96% |
| CYP1A2 inhibition | + | 0.6049 | 60.49% |
| CYP2C8 inhibition | - | 0.6375 | 63.75% |
| CYP inhibitory promiscuity | - | 0.5831 | 58.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6752 | 67.52% |
| Carcinogenicity (trinary) | Non-required | 0.5328 | 53.28% |
| Eye corrosion | - | 0.9608 | 96.08% |
| Eye irritation | - | 0.8977 | 89.77% |
| Skin irritation | - | 0.6191 | 61.91% |
| Skin corrosion | - | 0.8746 | 87.46% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5178 | 51.78% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5529 | 55.29% |
| skin sensitisation | - | 0.6165 | 61.65% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7322 | 73.22% |
| Acute Oral Toxicity (c) | III | 0.5527 | 55.27% |
| Estrogen receptor binding | - | 0.7004 | 70.04% |
| Androgen receptor binding | + | 0.6437 | 64.37% |
| Thyroid receptor binding | + | 0.5544 | 55.44% |
| Glucocorticoid receptor binding | - | 0.7655 | 76.55% |
| Aromatase binding | - | 0.7434 | 74.34% |
| PPAR gamma | - | 0.6309 | 63.09% |
| Honey bee toxicity | - | 0.8929 | 89.29% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9475 | 94.75% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.69% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.42% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.95% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.52% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 89.43% | 86.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.08% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.52% | 93.99% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.44% | 85.30% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.46% | 98.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.12% | 100.00% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 84.49% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.22% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.13% | 93.40% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.09% | 89.62% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.34% | 93.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.56% | 95.89% |
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 | 162956699 |
| LOTUS | LTS0062543 |
| wikiData | Q105019245 |