(2R,3R,4S,5S,6R)-2-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 27242837-619a-4861-8889-df01ba833c2f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H28O7/c1-10(6-7-17)4-3-5-11(2)9-22-16-15(21)14(20)13(19)12(8-18)23-16/h5-6,12-21H,3-4,7-9H2,1-2H3/b10-6+,11-5+/t12-,13-,14+,15-,16-/m1/s1 |
| InChI Key | KWOQENQYJLETML-WIBXJVRESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H28O7 |
| Molecular Weight | 332.39 g/mol |
| Exact Mass | 332.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -0.53 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/c06daba0-8659-11ee-8297-8989f8f90def.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7213 | 72.13% |
| Caco-2 | - | 0.7334 | 73.34% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8454 | 84.54% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8997 | 89.97% |
| OATP1B3 inhibitior | + | 0.9198 | 91.98% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.7100 | 71.00% |
| P-glycoprotein inhibitior | - | 0.8498 | 84.98% |
| P-glycoprotein substrate | - | 0.9431 | 94.31% |
| CYP3A4 substrate | + | 0.5391 | 53.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8353 | 83.53% |
| CYP3A4 inhibition | - | 0.9000 | 90.00% |
| CYP2C9 inhibition | - | 0.9047 | 90.47% |
| CYP2C19 inhibition | - | 0.8004 | 80.04% |
| CYP2D6 inhibition | - | 0.9012 | 90.12% |
| CYP1A2 inhibition | - | 0.8215 | 82.15% |
| CYP2C8 inhibition | - | 0.7684 | 76.84% |
| CYP inhibitory promiscuity | - | 0.9138 | 91.38% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7434 | 74.34% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9819 | 98.19% |
| Skin irritation | - | 0.7802 | 78.02% |
| Skin corrosion | - | 0.9680 | 96.80% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4891 | 48.91% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.9040 | 90.40% |
| skin sensitisation | - | 0.8647 | 86.47% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5242 | 52.42% |
| Acute Oral Toxicity (c) | III | 0.6009 | 60.09% |
| Estrogen receptor binding | - | 0.6197 | 61.97% |
| Androgen receptor binding | - | 0.5935 | 59.35% |
| Thyroid receptor binding | - | 0.5073 | 50.73% |
| Glucocorticoid receptor binding | - | 0.5118 | 51.18% |
| Aromatase binding | - | 0.5660 | 56.60% |
| PPAR gamma | + | 0.5899 | 58.99% |
| Honey bee toxicity | - | 0.7924 | 79.24% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8594 | 85.94% |
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 | 94.37% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.24% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.89% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.68% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.40% | 92.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.26% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.83% | 96.00% |
| CHEMBL3589 | P55263 | Adenosine kinase | 80.76% | 98.05% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.11% | 97.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102159967 |
| LOTUS | LTS0010825 |
| wikiData | Q105147048 |