1-Methyl-1-[(2R,5S)-5-methyl-5-vinyltetrahydrofuran-2-yl]ethyl beta-D-glucopyranoside
| Internal ID | 1860b291-90c0-4430-80cd-6e2fc711c3da |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1(CCC(O1)C(C)(C)OC2C(C(C(C(O2)CO)O)O)O)C=C |
| SMILES (Isomeric) | C[C@]1(CC[C@@H](O1)C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C=C |
| InChI | InChI=1S/C16H28O7/c1-5-16(4)7-6-10(22-16)15(2,3)23-14-13(20)12(19)11(18)9(8-17)21-14/h5,9-14,17-20H,1,6-8H2,2-4H3/t9-,10-,11-,12+,13-,14+,16-/m1/s1 |
| InChI Key | ULDXKOJTIZCIHV-FQSQWYRASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H28O7 |
| Molecular Weight | 332.39 g/mol |
| Exact Mass | 332.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.29 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 1-Methyl-1-[(2R,5S)-5-methyl-5-vinyltetrahydrofuran-2-yl]ethyl beta-D-glucopyranoside](https://plantaedb.com/storage/docs/compounds/2023/07/1-methyl-1-2r5s-5-methyl-5-vinyltetrahydrofuran-2-ylethyl-beta-d-glucopyranoside.jpg "2D Structure of 1-Methyl-1-[(2R,5S)-5-methyl-5-vinyltetrahydrofuran-2-yl]ethyl beta-D-glucopyranoside")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6625 | 66.25% |
| Caco-2 | - | 0.8430 | 84.30% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7674 | 76.74% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.9022 | 90.22% |
| OATP1B3 inhibitior | + | 0.9016 | 90.16% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9578 | 95.78% |
| P-glycoprotein inhibitior | - | 0.8469 | 84.69% |
| P-glycoprotein substrate | - | 0.9306 | 93.06% |
| CYP3A4 substrate | + | 0.6285 | 62.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8411 | 84.11% |
| CYP3A4 inhibition | - | 0.7257 | 72.57% |
| CYP2C9 inhibition | - | 0.8071 | 80.71% |
| CYP2C19 inhibition | - | 0.8750 | 87.50% |
| CYP2D6 inhibition | - | 0.9378 | 93.78% |
| CYP1A2 inhibition | - | 0.8586 | 85.86% |
| CYP2C8 inhibition | - | 0.6661 | 66.61% |
| CYP inhibitory promiscuity | - | 0.8552 | 85.52% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6357 | 63.57% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9845 | 98.45% |
| Skin irritation | - | 0.7142 | 71.42% |
| Skin corrosion | - | 0.9263 | 92.63% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4705 | 47.05% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5473 | 54.73% |
| skin sensitisation | - | 0.8441 | 84.41% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6025 | 60.25% |
| Acute Oral Toxicity (c) | III | 0.6362 | 63.62% |
| Estrogen receptor binding | + | 0.6688 | 66.88% |
| Androgen receptor binding | - | 0.5202 | 52.02% |
| Thyroid receptor binding | + | 0.7433 | 74.33% |
| Glucocorticoid receptor binding | + | 0.6915 | 69.15% |
| Aromatase binding | + | 0.6948 | 69.48% |
| PPAR gamma | + | 0.6854 | 68.54% |
| Honey bee toxicity | - | 0.7256 | 72.56% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.7783 | 77.83% |
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 | 97.99% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.70% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.24% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.43% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.77% | 97.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.80% | 95.38% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 86.79% | 99.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.52% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.92% | 97.93% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.89% | 91.03% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.78% | 96.21% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.00% | 95.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.97% | 98.10% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.07% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.97% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.62% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.02% | 97.14% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.67% | 100.00% |
| CHEMBL240 | Q12809 | HERG | 81.22% | 89.76% |
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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| PubChem | 101093955 |
| NPASS | NPC276664 |
| LOTUS | LTS0204031 |
| wikiData | Q105275038 |