(2R,4R,6R)-6-[(2R)-2-[2-[2-[(3E,6E,8S,9E)-6,8-dimethylundeca-3,6,9-trienyl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-2-methoxyethyl]-2-methoxy-2-methyloxan-4-ol
| Internal ID | 023199f0-5748-4c48-810b-54059f06e879 |
| Taxonomy | Organoheterocyclic compounds > Azoles > Oxazoles > 2,4-disubstituted oxazoles |
| IUPAC Name | (2R,4R,6R)-6-[(2R)-2-[2-[2-[(3E,6E,8S,9E)-6,8-dimethylundeca-3,6,9-trienyl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-2-methoxyethyl]-2-methoxy-2-methyloxan-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42N2O6/c1-7-11-20(2)14-21(3)12-9-8-10-13-27-30-25(19-35-27)28-31-24(18-36-28)26(33-5)16-23-15-22(32)17-29(4,34-6)37-23/h7-9,11,14,18-20,22-23,26,32H,10,12-13,15-17H2,1-6H3/b9-8+,11-7+,21-14+/t20-,22+,23+,26+,29+/m0/s1 |
| InChI Key | VWYQNGGNAXAFAX-FAPKGILYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42N2O6 |
| Molecular Weight | 514.70 g/mol |
| Exact Mass | 514.30428706 g/mol |
| Topological Polar Surface Area (TPSA) | 100.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 6.35 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of (2R,4R,6R)-6-[(2R)-2-[2-[2-[(3E,6E,8S,9E)-6,8-dimethylundeca-3,6,9-trienyl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-2-methoxyethyl]-2-methoxy-2-methyloxan-4-ol](https://plantaedb.com/storage/docs/compounds/2023/11/daad1310-85fd-11ee-b93a-77f276bff8a0.jpg "2D Structure of (2R,4R,6R)-6-[(2R)-2-[2-[2-[(3E,6E,8S,9E)-6,8-dimethylundeca-3,6,9-trienyl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-2-methoxyethyl]-2-methoxy-2-methyloxan-4-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9206 | 92.06% |
| Caco-2 | - | 0.7760 | 77.60% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.5125 | 51.25% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8550 | 85.50% |
| OATP1B3 inhibitior | + | 0.9247 | 92.47% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6322 | 63.22% |
| BSEP inhibitior | + | 0.9922 | 99.22% |
| P-glycoprotein inhibitior | + | 0.8194 | 81.94% |
| P-glycoprotein substrate | + | 0.6702 | 67.02% |
| CYP3A4 substrate | + | 0.6939 | 69.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8078 | 80.78% |
| CYP3A4 inhibition | - | 0.7256 | 72.56% |
| CYP2C9 inhibition | - | 0.7608 | 76.08% |
| CYP2C19 inhibition | - | 0.6502 | 65.02% |
| CYP2D6 inhibition | - | 0.8998 | 89.98% |
| CYP1A2 inhibition | - | 0.6570 | 65.70% |
| CYP2C8 inhibition | + | 0.7220 | 72.20% |
| CYP inhibitory promiscuity | + | 0.5531 | 55.31% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6323 | 63.23% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.9397 | 93.97% |
| Skin irritation | - | 0.7624 | 76.24% |
| Skin corrosion | - | 0.9239 | 92.39% |
| Ames mutagenesis | - | 0.5470 | 54.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9412 | 94.12% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6093 | 60.93% |
| skin sensitisation | - | 0.8435 | 84.35% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.4796 | 47.96% |
| Acute Oral Toxicity (c) | III | 0.5717 | 57.17% |
| Estrogen receptor binding | + | 0.7775 | 77.75% |
| Androgen receptor binding | + | 0.6912 | 69.12% |
| Thyroid receptor binding | + | 0.6092 | 60.92% |
| Glucocorticoid receptor binding | + | 0.7514 | 75.14% |
| Aromatase binding | + | 0.6107 | 61.07% |
| PPAR gamma | + | 0.6509 | 65.09% |
| Honey bee toxicity | - | 0.5803 | 58.03% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7506 | 75.06% |
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 |
|---|---|---|---|---|
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 96.03% | 95.58% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.83% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.07% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.56% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.02% | 99.17% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 93.67% | 92.51% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.36% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.24% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.79% | 94.75% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.23% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.95% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.79% | 86.33% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.60% | 93.10% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.42% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.36% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.34% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.10% | 92.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.92% | 90.08% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.73% | 92.98% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.53% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.46% | 94.00% |
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 | 102067822 |
| LOTUS | LTS0138778 |
| wikiData | Q105298355 |