(2R,3S,4S,5S,6R)-2-[2-chloro-4-hydroxy-6-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 9e551283-73d5-442b-ade3-059e4531bc8b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (2R,3S,4S,5S,6R)-2-[2-chloro-4-hydroxy-6-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | C1=C(C=C(C(=C1CO)OC2C(C(C(C(O2)CO)O)O)O)Cl)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)Cl)O |
| InChI | InChI=1S/C13H17ClO8/c14-7-2-6(17)1-5(3-15)12(7)22-13-11(20)10(19)9(18)8(4-16)21-13/h1-2,8-11,13,15-20H,3-4H2/t8-,9-,10+,11+,13-/m1/s1 |
| InChI Key | JLWQKNBNRNPHNP-CFDXXZMTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H17ClO8 |
| Molecular Weight | 336.72 g/mol |
| Exact Mass | 336.0611952 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -1.28 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5S,6R)-2-[2-chloro-4-hydroxy-6-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2r3s4s5s6r-2-2-chloro-4-hydroxy-6-hydroxymethylphenoxy-6-hydroxymethyloxane-345-triol.jpg "2D Structure of (2R,3S,4S,5S,6R)-2-[2-chloro-4-hydroxy-6-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7124 | 71.24% |
| Caco-2 | - | 0.8914 | 89.14% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6222 | 62.22% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.8815 | 88.15% |
| OATP1B3 inhibitior | + | 0.9265 | 92.65% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9404 | 94.04% |
| P-glycoprotein inhibitior | - | 0.9222 | 92.22% |
| P-glycoprotein substrate | - | 0.9680 | 96.80% |
| CYP3A4 substrate | + | 0.5443 | 54.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8217 | 82.17% |
| CYP3A4 inhibition | - | 0.8910 | 89.10% |
| CYP2C9 inhibition | - | 0.7749 | 77.49% |
| CYP2C19 inhibition | - | 0.7360 | 73.60% |
| CYP2D6 inhibition | - | 0.8703 | 87.03% |
| CYP1A2 inhibition | - | 0.7728 | 77.28% |
| CYP2C8 inhibition | + | 0.4575 | 45.75% |
| CYP inhibitory promiscuity | + | 0.5419 | 54.19% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8287 | 82.87% |
| Carcinogenicity (trinary) | Non-required | 0.5679 | 56.79% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9669 | 96.69% |
| Skin irritation | - | 0.7803 | 78.03% |
| Skin corrosion | - | 0.9446 | 94.46% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5990 | 59.90% |
| Micronuclear | - | 0.5923 | 59.23% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.7870 | 78.70% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5604 | 56.04% |
| Acute Oral Toxicity (c) | III | 0.5357 | 53.57% |
| Estrogen receptor binding | - | 0.6683 | 66.83% |
| Androgen receptor binding | - | 0.5234 | 52.34% |
| Thyroid receptor binding | + | 0.5870 | 58.70% |
| Glucocorticoid receptor binding | - | 0.5551 | 55.51% |
| Aromatase binding | - | 0.6291 | 62.91% |
| PPAR gamma | + | 0.6870 | 68.70% |
| Honey bee toxicity | - | 0.8076 | 80.76% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5352 | 53.52% |
| Fish aquatic toxicity | + | 0.7697 | 76.97% |
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 | 99.37% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.06% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.60% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.14% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.29% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.21% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.12% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.33% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.59% | 94.45% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.55% | 95.78% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.54% | 96.61% |
| CHEMBL3194 | P02766 | Transthyretin | 82.90% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.76% | 90.00% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 82.68% | 97.88% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.20% | 92.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.79% | 89.62% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.33% | 85.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.28% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.85% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53239015 |
| LOTUS | LTS0101156 |
| wikiData | Q105131170 |