(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-2-hydroxypropoxy]oxane-3,4,5-triol
| Internal ID | e841e46c-4049-46bd-af0f-85eae45227fe |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-2-hydroxypropoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H18O7/c1-4(11)3-15-9-8(14)7(13)6(12)5(2-10)16-9/h4-14H,2-3H2,1H3/t4-,5-,6-,7+,8-,9-/m1/s1 |
| InChI Key | AJLVEHFNMNRXNI-VMQOHUEUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H18O7 |
| Molecular Weight | 238.23 g/mol |
| Exact Mass | 238.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | -2.40 |
| Atomic LogP (AlogP) | -2.82 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-2-hydroxypropoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/07/2r3s4s5r6r-2-hydroxymethyl-6-2r-2-hydroxypropoxyoxane-345-triol.jpg "2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-2-hydroxypropoxy]oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9312 | 93.12% |
| Caco-2 | - | 0.8991 | 89.91% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6691 | 66.91% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.9257 | 92.57% |
| OATP1B3 inhibitior | + | 0.9558 | 95.58% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9845 | 98.45% |
| P-glycoprotein inhibitior | - | 0.9537 | 95.37% |
| P-glycoprotein substrate | - | 0.9700 | 97.00% |
| CYP3A4 substrate | - | 0.5899 | 58.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8487 | 84.87% |
| CYP3A4 inhibition | - | 0.9717 | 97.17% |
| CYP2C9 inhibition | - | 0.9633 | 96.33% |
| CYP2C19 inhibition | - | 0.9467 | 94.67% |
| CYP2D6 inhibition | - | 0.9513 | 95.13% |
| CYP1A2 inhibition | - | 0.9454 | 94.54% |
| CYP2C8 inhibition | - | 0.9752 | 97.52% |
| CYP inhibitory promiscuity | - | 0.9708 | 97.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6792 | 67.92% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9848 | 98.48% |
| Skin irritation | - | 0.8730 | 87.30% |
| Skin corrosion | - | 0.9675 | 96.75% |
| Ames mutagenesis | - | 0.8344 | 83.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6438 | 64.38% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7574 | 75.74% |
| skin sensitisation | - | 0.9393 | 93.93% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5931 | 59.31% |
| Acute Oral Toxicity (c) | IV | 0.5341 | 53.41% |
| Estrogen receptor binding | - | 0.8064 | 80.64% |
| Androgen receptor binding | - | 0.7503 | 75.03% |
| Thyroid receptor binding | + | 0.5968 | 59.68% |
| Glucocorticoid receptor binding | - | 0.5150 | 51.50% |
| Aromatase binding | - | 0.7485 | 74.85% |
| PPAR gamma | - | 0.7764 | 77.64% |
| Honey bee toxicity | - | 0.8581 | 85.81% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.9800 | 98.00% |
| Fish aquatic toxicity | - | 0.8884 | 88.84% |
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 | 96.06% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.25% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.64% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.35% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.29% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.42% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.43% | 96.47% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.90% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.82% | 96.61% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.66% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.40% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.06% | 97.29% |
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