[3-Acetyloxy-2-(dibromomethyl)-2-hydroxy-6-propyloxan-4-yl] acetate
| Internal ID | 4558838b-b49c-40c1-9c42-ea8fc26e2321 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides |
| IUPAC Name | [3-acetyloxy-2-(dibromomethyl)-2-hydroxy-6-propyloxan-4-yl] acetate |
| SMILES (Canonical) | CCCC1CC(C(C(O1)(C(Br)Br)O)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CCCC1CC(C(C(O1)(C(Br)Br)O)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C13H20Br2O6/c1-4-5-9-6-10(19-7(2)16)11(20-8(3)17)13(18,21-9)12(14)15/h9-12,18H,4-6H2,1-3H3 |
| InChI Key | LDZLLKKHHMDSKQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H20Br2O6 |
| Molecular Weight | 432.10 g/mol |
| Exact Mass | 431.96061 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [3-Acetyloxy-2-(dibromomethyl)-2-hydroxy-6-propyloxan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3-acetyloxy-2-dibromomethyl-2-hydroxy-6-propyloxan-4-yl-acetate.jpg "2D Structure of [3-Acetyloxy-2-(dibromomethyl)-2-hydroxy-6-propyloxan-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7281 | 72.81% |
| Caco-2 | + | 0.5538 | 55.38% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7530 | 75.30% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.9347 | 93.47% |
| OATP1B3 inhibitior | + | 0.9232 | 92.32% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9160 | 91.60% |
| P-glycoprotein inhibitior | - | 0.8069 | 80.69% |
| P-glycoprotein substrate | - | 0.7552 | 75.52% |
| CYP3A4 substrate | + | 0.5626 | 56.26% |
| CYP2C9 substrate | - | 0.6019 | 60.19% |
| CYP2D6 substrate | - | 0.8753 | 87.53% |
| CYP3A4 inhibition | - | 0.6253 | 62.53% |
| CYP2C9 inhibition | - | 0.7945 | 79.45% |
| CYP2C19 inhibition | - | 0.7069 | 70.69% |
| CYP2D6 inhibition | - | 0.9079 | 90.79% |
| CYP1A2 inhibition | - | 0.8802 | 88.02% |
| CYP2C8 inhibition | - | 0.8959 | 89.59% |
| CYP inhibitory promiscuity | - | 0.9264 | 92.64% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8198 | 81.98% |
| Carcinogenicity (trinary) | Non-required | 0.5760 | 57.60% |
| Eye corrosion | - | 0.9471 | 94.71% |
| Eye irritation | - | 0.8643 | 86.43% |
| Skin irritation | - | 0.7091 | 70.91% |
| Skin corrosion | - | 0.8679 | 86.79% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7921 | 79.21% |
| Micronuclear | - | 0.8026 | 80.26% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8539 | 85.39% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5776 | 57.76% |
| Acute Oral Toxicity (c) | III | 0.6859 | 68.59% |
| Estrogen receptor binding | + | 0.7084 | 70.84% |
| Androgen receptor binding | - | 0.7369 | 73.69% |
| Thyroid receptor binding | + | 0.6115 | 61.15% |
| Glucocorticoid receptor binding | + | 0.5507 | 55.07% |
| Aromatase binding | - | 0.4895 | 48.95% |
| PPAR gamma | + | 0.5676 | 56.76% |
| Honey bee toxicity | - | 0.7629 | 76.29% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8922 | 89.22% |
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 | 97.36% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.81% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.15% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.72% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.68% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.34% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.92% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.68% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.56% | 90.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.45% | 95.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.33% | 97.79% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.30% | 82.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.06% | 97.21% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.93% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.73% | 95.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.38% | 98.03% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.73% | 97.28% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.65% | 93.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.91% | 98.75% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.85% | 91.24% |
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| PubChem | 73837978 |
| LOTUS | LTS0004492 |
| wikiData | Q105150470 |