2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,7-dimethylocta-1,6-dien-3-yloxy)oxane-3,4,5-triol
| Internal ID | 9e323fde-8162-46c7-8723-f800d64847aa |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,7-dimethylocta-1,6-dien-3-yloxy)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O)C |
| SMILES (Isomeric) | CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O)C |
| InChI | InChI=1S/C21H36O10/c1-5-20(4,8-6-7-12(2)3)31-18-16(25)15(24)14(23)13(30-18)9-28-19-17(26)21(27,10-22)11-29-19/h5,7,13-19,22-27H,1,6,8-11H2,2-4H3 |
| InChI Key | DYFCOKYVRKPCBE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H36O10 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.23084734 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -1.04 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,7-dimethylocta-1,6-dien-3-yloxy)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/c0a47a80-84c8-11ee-8fcd-81b381db43f1.jpg "2D Structure of 2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,7-dimethylocta-1,6-dien-3-yloxy)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5621 | 56.21% |
| Caco-2 | - | 0.7966 | 79.66% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7364 | 73.64% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9041 | 90.41% |
| OATP1B3 inhibitior | + | 0.8858 | 88.58% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6421 | 64.21% |
| P-glycoprotein inhibitior | - | 0.6660 | 66.60% |
| P-glycoprotein substrate | - | 0.7554 | 75.54% |
| CYP3A4 substrate | + | 0.6407 | 64.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8469 | 84.69% |
| CYP3A4 inhibition | - | 0.9023 | 90.23% |
| CYP2C9 inhibition | - | 0.8096 | 80.96% |
| CYP2C19 inhibition | - | 0.8622 | 86.22% |
| CYP2D6 inhibition | - | 0.9276 | 92.76% |
| CYP1A2 inhibition | - | 0.8639 | 86.39% |
| CYP2C8 inhibition | - | 0.5758 | 57.58% |
| CYP inhibitory promiscuity | - | 0.9248 | 92.48% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6462 | 64.62% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9605 | 96.05% |
| Skin irritation | - | 0.6643 | 66.43% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6497 | 64.97% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5190 | 51.90% |
| skin sensitisation | - | 0.8413 | 84.13% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6484 | 64.84% |
| Acute Oral Toxicity (c) | III | 0.5296 | 52.96% |
| Estrogen receptor binding | + | 0.6236 | 62.36% |
| Androgen receptor binding | - | 0.5866 | 58.66% |
| Thyroid receptor binding | + | 0.5508 | 55.08% |
| Glucocorticoid receptor binding | + | 0.5455 | 54.55% |
| Aromatase binding | + | 0.7580 | 75.80% |
| PPAR gamma | + | 0.6688 | 66.88% |
| Honey bee toxicity | - | 0.7248 | 72.48% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8336 | 83.36% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.51% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.93% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.83% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.34% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.76% | 94.73% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.17% | 96.90% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.59% | 94.45% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.40% | 97.36% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.17% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.05% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.05% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.74% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.89% | 100.00% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 83.79% | 97.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.64% | 96.09% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.57% | 97.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.95% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.32% | 95.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.20% | 91.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.85% | 92.94% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.56% | 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 | 15628162 |
| LOTUS | LTS0023160 |
| wikiData | Q105126448 |