(3R,4R,6S)-4-bromo-6-[(E,2S)-4-chloro-2-hydroxybut-3-en-2-yl]-3-methyloxan-3-ol
| Internal ID | 923e95c2-ea62-44a9-b3fe-6f0f65999c7c |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | (3R,4R,6S)-4-bromo-6-[(E,2S)-4-chloro-2-hydroxybut-3-en-2-yl]-3-methyloxan-3-ol |
| SMILES (Canonical) | CC1(COC(CC1Br)C(C)(C=CCl)O)O |
| SMILES (Isomeric) | C[C@]1(CO[C@@H](C[C@H]1Br)[C@](C)(/C=C/Cl)O)O |
| InChI | InChI=1S/C10H16BrClO3/c1-9(13,3-4-12)8-5-7(11)10(2,14)6-15-8/h3-4,7-8,13-14H,5-6H2,1-2H3/b4-3+/t7-,8+,9+,10-/m1/s1 |
| InChI Key | CXSUPLDYPUBCTI-QRSKOWNHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H16BrClO3 |
| Molecular Weight | 299.59 g/mol |
| Exact Mass | 297.99713 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.79 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (3R,4R,6S)-4-bromo-6-[(E,2S)-4-chloro-2-hydroxybut-3-en-2-yl]-3-methyloxan-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3r4r6s-4-bromo-6-e2s-4-chloro-2-hydroxybut-3-en-2-yl-3-methyloxan-3-ol.jpg "2D Structure of (3R,4R,6S)-4-bromo-6-[(E,2S)-4-chloro-2-hydroxybut-3-en-2-yl]-3-methyloxan-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9707 | 97.07% |
| Caco-2 | + | 0.7310 | 73.10% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7048 | 70.48% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.9312 | 93.12% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9459 | 94.59% |
| P-glycoprotein inhibitior | - | 0.9634 | 96.34% |
| P-glycoprotein substrate | - | 0.9307 | 93.07% |
| CYP3A4 substrate | + | 0.5975 | 59.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7801 | 78.01% |
| CYP3A4 inhibition | - | 0.7715 | 77.15% |
| CYP2C9 inhibition | - | 0.7892 | 78.92% |
| CYP2C19 inhibition | - | 0.7751 | 77.51% |
| CYP2D6 inhibition | - | 0.8961 | 89.61% |
| CYP1A2 inhibition | - | 0.7998 | 79.98% |
| CYP2C8 inhibition | - | 0.8186 | 81.86% |
| CYP inhibitory promiscuity | - | 0.8438 | 84.38% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7882 | 78.82% |
| Carcinogenicity (trinary) | Non-required | 0.5325 | 53.25% |
| Eye corrosion | - | 0.9725 | 97.25% |
| Eye irritation | - | 0.9194 | 91.94% |
| Skin irritation | - | 0.6996 | 69.96% |
| Skin corrosion | - | 0.8785 | 87.85% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6790 | 67.90% |
| Micronuclear | - | 0.8282 | 82.82% |
| Hepatotoxicity | + | 0.7552 | 75.52% |
| skin sensitisation | - | 0.6947 | 69.47% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.7197 | 71.97% |
| Acute Oral Toxicity (c) | III | 0.6520 | 65.20% |
| Estrogen receptor binding | + | 0.6081 | 60.81% |
| Androgen receptor binding | - | 0.8051 | 80.51% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6928 | 69.28% |
| Aromatase binding | - | 0.6580 | 65.80% |
| PPAR gamma | - | 0.6854 | 68.54% |
| Honey bee toxicity | - | 0.7252 | 72.52% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8930 | 89.30% |
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 | 97.94% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.82% | 89.34% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.64% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.48% | 96.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 88.29% | 95.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.74% | 96.77% |
| CHEMBL240 | Q12809 | HERG | 86.83% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.21% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.78% | 92.88% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.93% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.86% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.77% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.70% | 96.61% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.44% | 95.71% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.08% | 97.28% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.05% | 94.45% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.01% | 100.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.68% | 92.29% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.18% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21600016 |
| LOTUS | LTS0254302 |
| wikiData | Q104972088 |