(2S)-2-hydroxy-2-[(2S,3R,4S)-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]acetaldehyde
| Internal ID | fc05a980-aa49-4c48-b13a-59a056a1c562 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2S)-2-hydroxy-2-[(2S,3R,4S)-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]acetaldehyde |
| SMILES (Canonical) | C1C(C(C(O1)C(C=O)O)OC2C(C(C(C(O2)CO)O)O)O)O |
| SMILES (Isomeric) | C1[C@@H]([C@H]([C@@H](O1)[C@@H](C=O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O |
| InChI | InChI=1S/C12H20O10/c13-1-4(15)10-11(5(16)3-20-10)22-12-9(19)8(18)7(17)6(2-14)21-12/h1,4-12,14-19H,2-3H2/t4-,5+,6-,7+,8+,9-,10+,11-,12+/m1/s1 |
| InChI Key | JPLATTLXZFUKRQ-AWXGPMDLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H20O10 |
| Molecular Weight | 324.28 g/mol |
| Exact Mass | 324.10564683 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | -4.00 |
| Atomic LogP (AlogP) | -4.51 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2S)-2-hydroxy-2-[(2S,3R,4S)-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]acetaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/85b63c40-812a-11ee-a644-45aa7f71828c.jpg "2D Structure of (2S)-2-hydroxy-2-[(2S,3R,4S)-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]acetaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9050 | 90.50% |
| Caco-2 | - | 0.9382 | 93.82% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.7279 | 72.79% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9213 | 92.13% |
| OATP1B3 inhibitior | + | 0.9524 | 95.24% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9337 | 93.37% |
| P-glycoprotein inhibitior | - | 0.9081 | 90.81% |
| P-glycoprotein substrate | - | 0.9058 | 90.58% |
| CYP3A4 substrate | + | 0.5360 | 53.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8582 | 85.82% |
| CYP3A4 inhibition | - | 0.9667 | 96.67% |
| CYP2C9 inhibition | - | 0.9687 | 96.87% |
| CYP2C19 inhibition | - | 0.9473 | 94.73% |
| CYP2D6 inhibition | - | 0.9394 | 93.94% |
| CYP1A2 inhibition | - | 0.9487 | 94.87% |
| CYP2C8 inhibition | - | 0.9188 | 91.88% |
| CYP inhibitory promiscuity | - | 0.9501 | 95.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7173 | 71.73% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9749 | 97.49% |
| Skin irritation | - | 0.8614 | 86.14% |
| Skin corrosion | - | 0.9513 | 95.13% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3899 | 38.99% |
| Micronuclear | - | 0.8441 | 84.41% |
| Hepatotoxicity | - | 0.7070 | 70.70% |
| skin sensitisation | - | 0.9390 | 93.90% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8142 | 81.42% |
| Acute Oral Toxicity (c) | IV | 0.4822 | 48.22% |
| Estrogen receptor binding | - | 0.5745 | 57.45% |
| Androgen receptor binding | - | 0.7423 | 74.23% |
| Thyroid receptor binding | - | 0.5236 | 52.36% |
| Glucocorticoid receptor binding | - | 0.5692 | 56.92% |
| Aromatase binding | + | 0.6001 | 60.01% |
| PPAR gamma | - | 0.6292 | 62.92% |
| Honey bee toxicity | - | 0.5736 | 57.36% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.9142 | 91.42% |
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 | 95.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.78% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.62% | 86.92% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.87% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.10% | 95.93% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.14% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.10% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.56% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.51% | 94.45% |
| CHEMBL3589 | P55263 | Adenosine kinase | 82.20% | 98.05% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.94% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.81% | 97.29% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.67% | 96.61% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.48% | 90.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.20% | 92.78% |
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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| There are no matching plants. |
| PubChem | 88399957 |
| LOTUS | LTS0026585 |
| wikiData | Q105132888 |