(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]oxane-3,4,5-triol
| Internal ID | a991b116-44af-4ee9-8d1c-e694837f114d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds |
| IUPAC Name | (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22O7/c17-8-12-14(19)16(21)15(20)13(23-12)9-22-7-1-2-10-3-5-11(18)6-4-10/h1-6,12-21H,7-9H2/b2-1-/t12-,13+,14-,15+,16+/m0/s1 |
| InChI Key | UHRAPRFIEXTKGY-QNXVBMEZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H22O7 |
| Molecular Weight | 326.34 g/mol |
| Exact Mass | 326.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.74 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2s3r4r5s6r-2-hydroxymethyl-6-z-3-4-hydroxyphenylprop-2-enoxymethyloxane-345-triol.jpg "2D Structure of (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6408 | 64.08% |
| Caco-2 | - | 0.7932 | 79.32% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6917 | 69.17% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.7656 | 76.56% |
| OATP1B3 inhibitior | + | 0.9680 | 96.80% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8767 | 87.67% |
| P-glycoprotein inhibitior | - | 0.9083 | 90.83% |
| P-glycoprotein substrate | - | 0.9573 | 95.73% |
| CYP3A4 substrate | - | 0.5266 | 52.66% |
| CYP2C9 substrate | + | 0.6062 | 60.62% |
| CYP2D6 substrate | - | 0.7673 | 76.73% |
| CYP3A4 inhibition | - | 0.8380 | 83.80% |
| CYP2C9 inhibition | - | 0.8926 | 89.26% |
| CYP2C19 inhibition | - | 0.7757 | 77.57% |
| CYP2D6 inhibition | - | 0.8770 | 87.70% |
| CYP1A2 inhibition | - | 0.8891 | 88.91% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7139 | 71.39% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6613 | 66.13% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9395 | 93.95% |
| Skin irritation | - | 0.8253 | 82.53% |
| Skin corrosion | - | 0.9660 | 96.60% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4240 | 42.40% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.8500 | 85.00% |
| skin sensitisation | - | 0.7670 | 76.70% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5681 | 56.81% |
| Acute Oral Toxicity (c) | III | 0.6291 | 62.91% |
| Estrogen receptor binding | - | 0.5769 | 57.69% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.4915 | 49.15% |
| Glucocorticoid receptor binding | - | 0.5650 | 56.50% |
| Aromatase binding | - | 0.5475 | 54.75% |
| PPAR gamma | + | 0.7072 | 70.72% |
| Honey bee toxicity | - | 0.8547 | 85.47% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.4256 | 42.56% |
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 | 98.28% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.65% | 95.93% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 92.08% | 98.35% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.99% | 96.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.34% | 91.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.89% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.44% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 89.08% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.90% | 86.92% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 88.00% | 89.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.66% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.13% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.36% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.63% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.64% | 95.56% |
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 | 163193964 |
| LOTUS | LTS0174877 |
| wikiData | Q105273055 |