[(2S,3R,4S,5S,6R)-3-benzoyloxy-4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate
| Internal ID | a372b263-b820-438c-8c10-3c2c76443cc0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [(2S,3R,4S,5S,6R)-3-benzoyloxy-4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H26O10/c28-14-18-13-19(29)11-12-20(18)35-27-23(31)22(30)24(37-26(33)17-9-5-2-6-10-17)21(36-27)15-34-25(32)16-7-3-1-4-8-16/h1-13,21-24,27-31H,14-15H2/t21-,22-,23-,24-,27-/m0/s1 |
| InChI Key | XVIDMYNWRFCAQU-MEJRXMRQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H26O10 |
| Molecular Weight | 510.50 g/mol |
| Exact Mass | 510.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.79 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-3-benzoyloxy-4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/74c6ff00-8429-11ee-b4f1-d344a9292418.jpg "2D Structure of [(2S,3R,4S,5S,6R)-3-benzoyloxy-4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6672 | 66.72% |
| Caco-2 | - | 0.8619 | 86.19% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7887 | 78.87% |
| OATP2B1 inhibitior | - | 0.8445 | 84.45% |
| OATP1B1 inhibitior | + | 0.8339 | 83.39% |
| OATP1B3 inhibitior | + | 0.9156 | 91.56% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.4732 | 47.32% |
| P-glycoprotein inhibitior | + | 0.6842 | 68.42% |
| P-glycoprotein substrate | - | 0.8179 | 81.79% |
| CYP3A4 substrate | + | 0.6079 | 60.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8551 | 85.51% |
| CYP3A4 inhibition | - | 0.9121 | 91.21% |
| CYP2C9 inhibition | - | 0.6935 | 69.35% |
| CYP2C19 inhibition | - | 0.8178 | 81.78% |
| CYP2D6 inhibition | - | 0.9189 | 91.89% |
| CYP1A2 inhibition | - | 0.8936 | 89.36% |
| CYP2C8 inhibition | + | 0.7575 | 75.75% |
| CYP inhibitory promiscuity | - | 0.7764 | 77.64% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6821 | 68.21% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.8141 | 81.41% |
| Skin irritation | - | 0.8782 | 87.82% |
| Skin corrosion | - | 0.9661 | 96.61% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5531 | 55.31% |
| Micronuclear | + | 0.5333 | 53.33% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8712 | 87.12% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8246 | 82.46% |
| Acute Oral Toxicity (c) | III | 0.6199 | 61.99% |
| Estrogen receptor binding | + | 0.7037 | 70.37% |
| Androgen receptor binding | + | 0.6040 | 60.40% |
| Thyroid receptor binding | - | 0.5625 | 56.25% |
| Glucocorticoid receptor binding | - | 0.6138 | 61.38% |
| Aromatase binding | - | 0.6826 | 68.26% |
| PPAR gamma | + | 0.6601 | 66.01% |
| Honey bee toxicity | - | 0.8077 | 80.77% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6504 | 65.04% |
| Fish aquatic toxicity | + | 0.8454 | 84.54% |
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 |
|---|---|---|---|---|
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 94.84% | 83.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.57% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.01% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.87% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.96% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.38% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.28% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.76% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.17% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.54% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.15% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.23% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.10% | 89.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.50% | 93.04% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.94% | 89.67% |
| CHEMBL3194 | P02766 | Transthyretin | 83.09% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.72% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.41% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.07% | 94.23% |
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 | 101930402 |
| LOTUS | LTS0143552 |
| wikiData | Q105342900 |