[2-(2-Acetyloxy-3-bromooct-5-enyl)-5-(3-bromopropa-1,2-dienyl)oxolan-3-yl] acetate
| Internal ID | 989af278-76fb-46ea-be72-65b0f3ad60e1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds |
| IUPAC Name | [2-(2-acetyloxy-3-bromooct-5-enyl)-5-(3-bromopropa-1,2-dienyl)oxolan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H26Br2O5/c1-4-5-6-9-16(21)17(24-13(2)22)12-19-18(25-14(3)23)11-15(26-19)8-7-10-20/h5-6,8,10,15-19H,4,9,11-12H2,1-3H3 |
| InChI Key | JRQQPVJNDFEESP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26Br2O5 |
| Molecular Weight | 494.20 g/mol |
| Exact Mass | 494.01265 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.58 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [2-(2-Acetyloxy-3-bromooct-5-enyl)-5-(3-bromopropa-1,2-dienyl)oxolan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cid-162845422.jpg "2D Structure of [2-(2-Acetyloxy-3-bromooct-5-enyl)-5-(3-bromopropa-1,2-dienyl)oxolan-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9827 | 98.27% |
| Caco-2 | - | 0.6308 | 63.08% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6189 | 61.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8713 | 87.13% |
| OATP1B3 inhibitior | + | 0.9261 | 92.61% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6148 | 61.48% |
| P-glycoprotein inhibitior | + | 0.6031 | 60.31% |
| P-glycoprotein substrate | - | 0.6682 | 66.82% |
| CYP3A4 substrate | + | 0.6488 | 64.88% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8659 | 86.59% |
| CYP3A4 inhibition | - | 0.7521 | 75.21% |
| CYP2C9 inhibition | - | 0.7622 | 76.22% |
| CYP2C19 inhibition | + | 0.5058 | 50.58% |
| CYP2D6 inhibition | - | 0.9283 | 92.83% |
| CYP1A2 inhibition | - | 0.7094 | 70.94% |
| CYP2C8 inhibition | - | 0.6485 | 64.85% |
| CYP inhibitory promiscuity | - | 0.6782 | 67.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8226 | 82.26% |
| Carcinogenicity (trinary) | Non-required | 0.4703 | 47.03% |
| Eye corrosion | - | 0.8987 | 89.87% |
| Eye irritation | - | 0.9630 | 96.30% |
| Skin irritation | - | 0.7524 | 75.24% |
| Skin corrosion | - | 0.9241 | 92.41% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6627 | 66.27% |
| Micronuclear | - | 0.5526 | 55.26% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7392 | 73.92% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.4577 | 45.77% |
| Acute Oral Toxicity (c) | III | 0.6704 | 67.04% |
| Estrogen receptor binding | + | 0.8688 | 86.88% |
| Androgen receptor binding | - | 0.7325 | 73.25% |
| Thyroid receptor binding | + | 0.5852 | 58.52% |
| Glucocorticoid receptor binding | + | 0.6739 | 67.39% |
| Aromatase binding | - | 0.5446 | 54.46% |
| PPAR gamma | - | 0.5472 | 54.72% |
| Honey bee toxicity | - | 0.6221 | 62.21% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9828 | 98.28% |
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 | 98.12% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.41% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.99% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.42% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.25% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.84% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.16% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.09% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.80% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.22% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.35% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.91% | 97.25% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.50% | 89.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.43% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.72% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.22% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.75% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162845422 |
| LOTUS | LTS0212586 |
| wikiData | Q105134049 |