[2-(3-Bromo-2-hydroxyoct-5-enyl)-5-(1-bromoprop-2-ynyl)oxolan-3-yl] acetate
| Internal ID | a67ce307-716f-45e7-83b6-f889aa76a753 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds |
| IUPAC Name | [2-(3-bromo-2-hydroxyoct-5-enyl)-5-(1-bromoprop-2-ynyl)oxolan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24Br2O4/c1-4-6-7-8-13(19)14(21)9-16-17(22-11(3)20)10-15(23-16)12(18)5-2/h2,6-7,12-17,21H,4,8-10H2,1,3H3 |
| InChI Key | KVMOABHQTRFULC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24Br2O4 |
| Molecular Weight | 452.20 g/mol |
| Exact Mass | 452.00209 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.34 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [2-(3-Bromo-2-hydroxyoct-5-enyl)-5-(1-bromoprop-2-ynyl)oxolan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2-3-bromo-2-hydroxyoct-5-enyl-5-1-bromoprop-2-ynyloxolan-3-yl-acetate.jpg "2D Structure of [2-(3-Bromo-2-hydroxyoct-5-enyl)-5-(1-bromoprop-2-ynyl)oxolan-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9788 | 97.88% |
| Caco-2 | - | 0.5936 | 59.36% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6394 | 63.94% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8751 | 87.51% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6190 | 61.90% |
| P-glycoprotein inhibitior | - | 0.7824 | 78.24% |
| P-glycoprotein substrate | - | 0.7783 | 77.83% |
| CYP3A4 substrate | + | 0.6194 | 61.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8607 | 86.07% |
| CYP3A4 inhibition | - | 0.6486 | 64.86% |
| CYP2C9 inhibition | - | 0.8364 | 83.64% |
| CYP2C19 inhibition | - | 0.6863 | 68.63% |
| CYP2D6 inhibition | - | 0.9276 | 92.76% |
| CYP1A2 inhibition | - | 0.7964 | 79.64% |
| CYP2C8 inhibition | - | 0.7508 | 75.08% |
| CYP inhibitory promiscuity | - | 0.7365 | 73.65% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8215 | 82.15% |
| Carcinogenicity (trinary) | Non-required | 0.4380 | 43.80% |
| Eye corrosion | - | 0.9543 | 95.43% |
| Eye irritation | - | 0.9884 | 98.84% |
| Skin irritation | - | 0.6810 | 68.10% |
| Skin corrosion | - | 0.8976 | 89.76% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5087 | 50.87% |
| Micronuclear | - | 0.6126 | 61.26% |
| Hepatotoxicity | + | 0.5769 | 57.69% |
| skin sensitisation | - | 0.7194 | 71.94% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7127 | 71.27% |
| Acute Oral Toxicity (c) | III | 0.5464 | 54.64% |
| Estrogen receptor binding | + | 0.7631 | 76.31% |
| Androgen receptor binding | - | 0.7183 | 71.83% |
| Thyroid receptor binding | + | 0.6226 | 62.26% |
| Glucocorticoid receptor binding | + | 0.6483 | 64.83% |
| Aromatase binding | + | 0.5539 | 55.39% |
| PPAR gamma | - | 0.5915 | 59.15% |
| Honey bee toxicity | - | 0.7374 | 73.74% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9623 | 96.23% |
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 | 98.15% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.09% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.30% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.64% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.09% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.93% | 97.79% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.90% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.69% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.24% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.79% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.32% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.22% | 98.75% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.93% | 89.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.92% | 96.61% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.78% | 92.62% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.28% | 95.58% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.51% | 98.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74052071 |
| LOTUS | LTS0245038 |
| wikiData | Q105146616 |