(2R,3S,5S)-3-bromo-5-[(2S,4R,5S)-4-bromo-5-[(Z)-but-2-enyl]oxolan-2-yl]-2-ethyloxolane
| Internal ID | a7aa2f29-cc7e-47cf-8538-fca387ac3bbf |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | (2R,3S,5S)-3-bromo-5-[(2S,4R,5S)-4-bromo-5-[(Z)-but-2-enyl]oxolan-2-yl]-2-ethyloxolane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H22Br2O2/c1-3-5-6-12-10(16)8-14(18-12)13-7-9(15)11(4-2)17-13/h3,5,9-14H,4,6-8H2,1-2H3/b5-3-/t9-,10+,11+,12-,13-,14-/m0/s1 |
| InChI Key | DXFOROLMOVEIQX-WAADCWGHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H22Br2O2 |
| Molecular Weight | 382.13 g/mol |
| Exact Mass | 381.99661 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.20 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2R,3S,5S)-3-bromo-5-[(2S,4R,5S)-4-bromo-5-[(Z)-but-2-enyl]oxolan-2-yl]-2-ethyloxolane](https://plantaedb.com/storage/docs/compounds/2023/11/2r3s5s-3-bromo-5-2s4r5s-4-bromo-5-z-but-2-enyloxolan-2-yl-2-ethyloxolane.jpg "2D Structure of (2R,3S,5S)-3-bromo-5-[(2S,4R,5S)-4-bromo-5-[(Z)-but-2-enyl]oxolan-2-yl]-2-ethyloxolane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.5622 | 56.22% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5442 | 54.42% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.9045 | 90.45% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8345 | 83.45% |
| P-glycoprotein inhibitior | - | 0.8649 | 86.49% |
| P-glycoprotein substrate | - | 0.9139 | 91.39% |
| CYP3A4 substrate | - | 0.5515 | 55.15% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7477 | 74.77% |
| CYP3A4 inhibition | - | 0.8918 | 89.18% |
| CYP2C9 inhibition | - | 0.6193 | 61.93% |
| CYP2C19 inhibition | - | 0.5103 | 51.03% |
| CYP2D6 inhibition | - | 0.8859 | 88.59% |
| CYP1A2 inhibition | - | 0.5934 | 59.34% |
| CYP2C8 inhibition | - | 0.9366 | 93.66% |
| CYP inhibitory promiscuity | + | 0.6881 | 68.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7152 | 71.52% |
| Carcinogenicity (trinary) | Non-required | 0.4593 | 45.93% |
| Eye corrosion | - | 0.8962 | 89.62% |
| Eye irritation | - | 0.9760 | 97.60% |
| Skin irritation | - | 0.6334 | 63.34% |
| Skin corrosion | - | 0.9084 | 90.84% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5473 | 54.73% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6449 | 64.49% |
| skin sensitisation | - | 0.5414 | 54.14% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5095 | 50.95% |
| Acute Oral Toxicity (c) | III | 0.6599 | 65.99% |
| Estrogen receptor binding | + | 0.5958 | 59.58% |
| Androgen receptor binding | - | 0.6681 | 66.81% |
| Thyroid receptor binding | + | 0.5180 | 51.80% |
| Glucocorticoid receptor binding | - | 0.5753 | 57.53% |
| Aromatase binding | - | 0.7313 | 73.13% |
| PPAR gamma | - | 0.6216 | 62.16% |
| Honey bee toxicity | - | 0.8323 | 83.23% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9631 | 96.31% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.41% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.32% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.42% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.05% | 96.61% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 82.34% | 92.38% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.27% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163103913 |
| LOTUS | LTS0003267 |
| wikiData | Q104990986 |