(2S,3S,5S)-2-[(2E)-2-Bromovinyl]-2-methyl-3-chloro-5-[(1S)-1-bromo-1-methyl-2-chloroethyl]tetrahydrofuran
| Internal ID | 428a6fae-56f4-489b-b651-0106f57f7789 |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | (2S,3S,5S)-5-[(2S)-2-bromo-1-chloropropan-2-yl]-2-[(E)-2-bromoethenyl]-3-chloro-2-methyloxolane |
| SMILES (Canonical) | CC1(C(CC(O1)C(C)(CCl)Br)Cl)C=CBr |
| SMILES (Isomeric) | C[C@@]1([C@H](C[C@H](O1)[C@@](C)(CCl)Br)Cl)/C=C/Br |
| InChI | InChI=1S/C10H14Br2Cl2O/c1-9(12,6-13)8-5-7(14)10(2,15-8)3-4-11/h3-4,7-8H,5-6H2,1-2H3/b4-3+/t7-,8-,9+,10-/m0/s1 |
| InChI Key | YTOJCYQLVTZXDI-AZECVOHWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H14Br2Cl2O |
| Molecular Weight | 380.93 g/mol |
| Exact Mass | 379.87680 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.44 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2S,3S,5S)-2-[(2E)-2-Bromovinyl]-2-methyl-3-chloro-5-[(1S)-1-bromo-1-methyl-2-chloroethyl]tetrahydrofuran](https://plantaedb.com/storage/docs/compounds/2023/11/5f811680-80b2-11ee-92d1-b11fceaeab13.jpg "2D Structure of (2S,3S,5S)-2-[(2E)-2-Bromovinyl]-2-methyl-3-chloro-5-[(1S)-1-bromo-1-methyl-2-chloroethyl]tetrahydrofuran")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.6673 | 66.73% |
| Blood Brain Barrier | + | 0.8771 | 87.71% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5033 | 50.33% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8689 | 86.89% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9254 | 92.54% |
| P-glycoprotein inhibitior | - | 0.9418 | 94.18% |
| P-glycoprotein substrate | - | 0.8699 | 86.99% |
| CYP3A4 substrate | + | 0.5723 | 57.23% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.7727 | 77.27% |
| CYP3A4 inhibition | - | 0.7586 | 75.86% |
| CYP2C9 inhibition | - | 0.6492 | 64.92% |
| CYP2C19 inhibition | + | 0.5136 | 51.36% |
| CYP2D6 inhibition | - | 0.8665 | 86.65% |
| CYP1A2 inhibition | - | 0.6052 | 60.52% |
| CYP2C8 inhibition | - | 0.6832 | 68.32% |
| CYP inhibitory promiscuity | + | 0.5552 | 55.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6089 | 60.89% |
| Carcinogenicity (trinary) | Non-required | 0.4589 | 45.89% |
| Eye corrosion | - | 0.7910 | 79.10% |
| Eye irritation | - | 0.7663 | 76.63% |
| Skin irritation | - | 0.5591 | 55.91% |
| Skin corrosion | - | 0.7489 | 74.89% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5422 | 54.22% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6426 | 64.26% |
| skin sensitisation | + | 0.6480 | 64.80% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.4912 | 49.12% |
| Acute Oral Toxicity (c) | III | 0.5359 | 53.59% |
| Estrogen receptor binding | - | 0.5086 | 50.86% |
| Androgen receptor binding | - | 0.7121 | 71.21% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5610 | 56.10% |
| Aromatase binding | - | 0.6673 | 66.73% |
| PPAR gamma | - | 0.6794 | 67.94% |
| Honey bee toxicity | - | 0.6313 | 63.13% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9622 | 96.22% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.91% | 89.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.77% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.91% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.41% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.71% | 96.61% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.07% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.56% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.40% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.04% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.84% | 89.63% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.92% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.59% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.05% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.18% | 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 | 12016574 |
| LOTUS | LTS0048437 |
| wikiData | Q105361780 |