(2R,3R,4S,5S,6R)-2-hex-3-enoxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | e52a1870-2b81-447c-871b-03b580315424 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-hex-3-enoxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CCC=CCCOC1C(C(C(C(O1)CO)O)O)O |
| SMILES (Isomeric) | CCC=CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| InChI | InChI=1S/C12H22O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h3-4,8-16H,2,5-7H2,1H3/t8-,9-,10+,11-,12-/m1/s1 |
| InChI Key | OZIPFYKAIOOVEJ-RMPHRYRLSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C12H22O6 |
| Molecular Weight | 262.30 g/mol |
| Exact Mass | 262.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.84 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8273 | 82.73% |
| Caco-2 | - | 0.8131 | 81.31% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8113 | 81.13% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8509 | 85.09% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9363 | 93.63% |
| P-glycoprotein inhibitior | - | 0.9473 | 94.73% |
| P-glycoprotein substrate | - | 0.9709 | 97.09% |
| CYP3A4 substrate | - | 0.5248 | 52.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8327 | 83.27% |
| CYP3A4 inhibition | - | 0.9429 | 94.29% |
| CYP2C9 inhibition | - | 0.9066 | 90.66% |
| CYP2C19 inhibition | - | 0.7778 | 77.78% |
| CYP2D6 inhibition | - | 0.9147 | 91.47% |
| CYP1A2 inhibition | - | 0.8859 | 88.59% |
| CYP2C8 inhibition | - | 0.8671 | 86.71% |
| CYP inhibitory promiscuity | - | 0.8809 | 88.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7159 | 71.59% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9693 | 96.93% |
| Skin irritation | - | 0.8182 | 81.82% |
| Skin corrosion | - | 0.9669 | 96.69% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5296 | 52.96% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.8790 | 87.90% |
| skin sensitisation | - | 0.8722 | 87.22% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6336 | 63.36% |
| Acute Oral Toxicity (c) | III | 0.5313 | 53.13% |
| Estrogen receptor binding | - | 0.8516 | 85.16% |
| Androgen receptor binding | - | 0.7195 | 71.95% |
| Thyroid receptor binding | - | 0.5609 | 56.09% |
| Glucocorticoid receptor binding | - | 0.6190 | 61.90% |
| Aromatase binding | - | 0.7724 | 77.24% |
| PPAR gamma | + | 0.5305 | 53.05% |
| Honey bee toxicity | - | 0.8656 | 86.56% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | - | 0.4692 | 46.92% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.10% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.64% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.84% | 99.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.26% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.23% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.32% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.13% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.39% | 98.95% |
| CHEMBL3589 | P55263 | Adenosine kinase | 80.74% | 98.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.31% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 125625 |
| NPASS | NPC111618 |
| LOTUS | LTS0046688 |
| wikiData | Q105203846 |