[(E,2S,3S)-3-bromo-1-[(2R,3R,5R)-5-[(1R)-1-bromoprop-2-ynyl]-3-hydroxyoxolan-2-yl]oct-5-en-2-yl] acetate
| Internal ID | 142b065d-6ab4-414e-8c96-94bd863abdf1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds |
| IUPAC Name | [(E,2S,3S)-3-bromo-1-[(2R,3R,5R)-5-[(1R)-1-bromoprop-2-ynyl]-3-hydroxyoxolan-2-yl]oct-5-en-2-yl] acetate |
| SMILES (Canonical) | CCC=CCC(C(CC1C(CC(O1)C(C#C)Br)O)OC(=O)C)Br |
| SMILES (Isomeric) | CC/C=C/C[C@@H]([C@H](C[C@@H]1[C@@H](C[C@@H](O1)[C@@H](C#C)Br)O)OC(=O)C)Br |
| InChI | InChI=1S/C17H24Br2O4/c1-4-6-7-8-13(19)16(22-11(3)20)10-17-14(21)9-15(23-17)12(18)5-2/h2,6-7,12-17,21H,4,8-10H2,1,3H3/b7-6+/t12-,13+,14-,15-,16+,17-/m1/s1 |
| InChI Key | AHJKPRCXDUDCBX-IQQRUZATSA-N |
| Popularity | 1 reference 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 [(E,2S,3S)-3-bromo-1-[(2R,3R,5R)-5-[(1R)-1-bromoprop-2-ynyl]-3-hydroxyoxolan-2-yl]oct-5-en-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/dcda9680-8497-11ee-b773-250fa8569dd1.jpg "2D Structure of [(E,2S,3S)-3-bromo-1-[(2R,3R,5R)-5-[(1R)-1-bromoprop-2-ynyl]-3-hydroxyoxolan-2-yl]oct-5-en-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9788 | 97.88% |
| Caco-2 | - | 0.6928 | 69.28% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6394 | 63.94% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8723 | 87.23% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7189 | 71.89% |
| P-glycoprotein inhibitior | - | 0.8554 | 85.54% |
| P-glycoprotein substrate | - | 0.7705 | 77.05% |
| CYP3A4 substrate | + | 0.6065 | 60.65% |
| 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 | - | 0.7598 | 75.98% |
| 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 | - | 0.9901 | 99.01% |
| Skin irritation | - | 0.6810 | 68.10% |
| Skin corrosion | - | 0.8976 | 89.76% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6621 | 66.21% |
| Micronuclear | - | 0.6126 | 61.26% |
| Hepatotoxicity | + | 0.6360 | 63.60% |
| skin sensitisation | - | 0.7194 | 71.94% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5608 | 56.08% |
| Acute Oral Toxicity (c) | III | 0.5464 | 54.64% |
| Estrogen receptor binding | + | 0.6694 | 66.94% |
| Androgen receptor binding | - | 0.7126 | 71.26% |
| Thyroid receptor binding | - | 0.4900 | 49.00% |
| Glucocorticoid receptor binding | + | 0.6593 | 65.93% |
| Aromatase binding | + | 0.5658 | 56.58% |
| PPAR gamma | - | 0.4844 | 48.44% |
| Honey bee toxicity | - | 0.7725 | 77.25% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5555 | 55.55% |
| 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 | 97.41% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.26% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.20% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.97% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.17% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.22% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.94% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.84% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.66% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.38% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.44% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.07% | 95.93% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.38% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.11% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.61% | 89.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.08% | 94.73% |
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 | 14412598 |
| LOTUS | LTS0030928 |
| wikiData | Q104912272 |