Kumepaloxane
| Internal ID | f0a82752-05d7-4299-b620-85c53769662d |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | (2R,5S,6S)-2-[(1R)-1-bromoethyl]-6-[(E)-3-chloroprop-2-enyl]-2,5-dimethyloxane |
| SMILES (Canonical) | CC1CCC(OC1CC=CCl)(C)C(C)Br |
| SMILES (Isomeric) | C[C@H]1CC[C@](O[C@H]1C/C=C/Cl)(C)[C@@H](C)Br |
| InChI | InChI=1S/C12H20BrClO/c1-9-6-7-12(3,10(2)13)15-11(9)5-4-8-14/h4,8-11H,5-7H2,1-3H3/b8-4+/t9-,10+,11-,12+/m0/s1 |
| InChI Key | RPUPJNLDKRSQRY-DATRIHPVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H20BrClO |
| Molecular Weight | 295.64 g/mol |
| Exact Mass | 294.03861 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.49 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 122666-10-8 |
| (2R,5S,6S)-2-[(1R)-1-bromoethyl]-6-[(E)-3-chloroprop-2-enyl]-2,5-dimethyloxane |
| (2R,5S,6S)-2-((1R)-1-bromoethyl)-6-((E)-3-chloroprop-2-enyl)-2,5-dimethyloxane |
| RefChem:151526 |
| 2H-Pyran, 2-(1-bromoethyl)-6-(3-chloro-2-propenyl)tetrahydro-2,5-dimethyl-, (2alpha(R*),5beta,6beta(E))-()- |
| 2H-Pyran, 2-(1-bromoethyl)-6-(3-chloro-2-propenyl)tetrahydro-2,5-dimethyl-, (2alpha(R*),5beta,6beta(E))-(+)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | + | 0.7246 | 72.46% |
| Blood Brain Barrier | + | 0.9771 | 97.71% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4437 | 44.37% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.9104 | 91.04% |
| OATP1B3 inhibitior | + | 0.9293 | 92.93% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9649 | 96.49% |
| P-glycoprotein inhibitior | - | 0.9510 | 95.10% |
| P-glycoprotein substrate | - | 0.9189 | 91.89% |
| CYP3A4 substrate | + | 0.5592 | 55.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7648 | 76.48% |
| CYP3A4 inhibition | - | 0.7652 | 76.52% |
| CYP2C9 inhibition | - | 0.6977 | 69.77% |
| CYP2C19 inhibition | - | 0.6871 | 68.71% |
| CYP2D6 inhibition | - | 0.9071 | 90.71% |
| CYP1A2 inhibition | - | 0.6438 | 64.38% |
| CYP2C8 inhibition | - | 0.8831 | 88.31% |
| CYP inhibitory promiscuity | - | 0.7040 | 70.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6992 | 69.92% |
| Carcinogenicity (trinary) | Non-required | 0.6190 | 61.90% |
| Eye corrosion | - | 0.8297 | 82.97% |
| Eye irritation | - | 0.9626 | 96.26% |
| Skin irritation | - | 0.6365 | 63.65% |
| Skin corrosion | - | 0.8854 | 88.54% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4517 | 45.17% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6149 | 61.49% |
| skin sensitisation | + | 0.6711 | 67.11% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5846 | 58.46% |
| Acute Oral Toxicity (c) | III | 0.6844 | 68.44% |
| Estrogen receptor binding | - | 0.7539 | 75.39% |
| Androgen receptor binding | - | 0.7384 | 73.84% |
| Thyroid receptor binding | - | 0.5843 | 58.43% |
| Glucocorticoid receptor binding | - | 0.6397 | 63.97% |
| Aromatase binding | - | 0.7725 | 77.25% |
| PPAR gamma | - | 0.7394 | 73.94% |
| Honey bee toxicity | - | 0.6886 | 68.86% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9401 | 94.01% |
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 | 98.08% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.80% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.16% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.54% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.64% | 89.34% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.90% | 96.77% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.72% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.19% | 94.45% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.28% | 95.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.14% | 94.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.59% | 92.88% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.65% | 99.18% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.60% | 85.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.98% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.64% | 97.93% |
| CHEMBL3785 | Q8TDS4 | Hydroxycarboxylic acid receptor 2 | 81.20% | 94.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.89% | 97.09% |
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 | 6442823 |
| LOTUS | LTS0141338 |
| wikiData | Q105243039 |