[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(4-hydroxy-2,3-dimethylphenoxy)oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | ea8ab7e4-300f-4fa4-a314-65cce45658d9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(4-hydroxy-2,3-dimethylphenoxy)oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC1=C(C=CC(=C1C)OC2C(C(C(C(O2)COC(=O)C=CC3=CC=C(C=C3)O)O)O)O)O |
| SMILES (Isomeric) | CC1=C(C=CC(=C1C)OC2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=C(C=C3)O)O)O)O)O |
| InChI | InChI=1S/C23H26O9/c1-12-13(2)17(9-8-16(12)25)31-23-22(29)21(28)20(27)18(32-23)11-30-19(26)10-5-14-3-6-15(24)7-4-14/h3-10,18,20-25,27-29H,11H2,1-2H3/b10-5+/t18-,20-,21+,22-,23?/m1/s1 |
| InChI Key | HJSVKCKJGOVSJG-MCQNMBRLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H26O9 |
| Molecular Weight | 446.40 g/mol |
| Exact Mass | 446.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.16 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(4-hydroxy-2,3-dimethylphenoxy)oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/9c1d0db0-85f5-11ee-a777-df2bd4496bd7.jpg "2D Structure of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(4-hydroxy-2,3-dimethylphenoxy)oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5584 | 55.84% |
| Caco-2 | - | 0.8102 | 81.02% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.9000 | 90.00% |
| Subcellular localzation | Mitochondria | 0.7356 | 73.56% |
| OATP2B1 inhibitior | - | 0.8504 | 85.04% |
| OATP1B1 inhibitior | + | 0.8907 | 89.07% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6363 | 63.63% |
| P-glycoprotein inhibitior | - | 0.6014 | 60.14% |
| P-glycoprotein substrate | - | 0.8815 | 88.15% |
| CYP3A4 substrate | + | 0.5919 | 59.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8771 | 87.71% |
| CYP3A4 inhibition | - | 0.7098 | 70.98% |
| CYP2C9 inhibition | - | 0.8069 | 80.69% |
| CYP2C19 inhibition | - | 0.8201 | 82.01% |
| CYP2D6 inhibition | - | 0.8791 | 87.91% |
| CYP1A2 inhibition | - | 0.7470 | 74.70% |
| CYP2C8 inhibition | + | 0.7253 | 72.53% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7424 | 74.24% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9090 | 90.90% |
| Skin irritation | - | 0.8417 | 84.17% |
| Skin corrosion | - | 0.9520 | 95.20% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7573 | 75.73% |
| Micronuclear | + | 0.6466 | 64.66% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | - | 0.8254 | 82.54% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7634 | 76.34% |
| Acute Oral Toxicity (c) | III | 0.7695 | 76.95% |
| Estrogen receptor binding | + | 0.6282 | 62.82% |
| Androgen receptor binding | + | 0.6625 | 66.25% |
| Thyroid receptor binding | + | 0.5552 | 55.52% |
| Glucocorticoid receptor binding | + | 0.6181 | 61.81% |
| Aromatase binding | - | 0.5889 | 58.89% |
| PPAR gamma | + | 0.5904 | 59.04% |
| Honey bee toxicity | - | 0.8665 | 86.65% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7055 | 70.55% |
| Fish aquatic toxicity | + | 0.9595 | 95.95% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.53% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.70% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.39% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.27% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 92.26% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.03% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.81% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.13% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.59% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.97% | 89.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.84% | 94.73% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.46% | 89.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.39% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.11% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162817130 |
| LOTUS | LTS0229784 |
| wikiData | Q105029423 |