2-[2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 095a8102-752b-47e8-9bee-a4a618d27cda |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | 2-[2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H36O15/c25-6-12-14(27)15(28)17(30)22(37-12)39-19-13(8-35-23-20(32)24(33,9-26)10-36-23)38-21(18(31)16(19)29)34-7-11-4-2-1-3-5-11/h1-5,12-23,25-33H,6-10H2 |
| InChI Key | FJPCXIPNVKHFJU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H36O15 |
| Molecular Weight | 564.50 g/mol |
| Exact Mass | 564.20542044 g/mol |
| Topological Polar Surface Area (TPSA) | 237.00 Ų |
| XlogP | -3.90 |
| Atomic LogP (AlogP) | -4.71 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 2-[2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/e92cc420-85de-11ee-a205-99c5ba34f42f.jpg "2D Structure of 2-[2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8983 | 89.83% |
| Caco-2 | - | 0.8940 | 89.40% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.9143 | 91.43% |
| Subcellular localzation | Mitochondria | 0.7095 | 70.95% |
| OATP2B1 inhibitior | - | 0.8635 | 86.35% |
| OATP1B1 inhibitior | + | 0.9116 | 91.16% |
| OATP1B3 inhibitior | + | 0.9500 | 95.00% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5815 | 58.15% |
| P-glycoprotein inhibitior | - | 0.6293 | 62.93% |
| P-glycoprotein substrate | - | 0.8204 | 82.04% |
| CYP3A4 substrate | + | 0.6016 | 60.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8258 | 82.58% |
| CYP3A4 inhibition | - | 0.9421 | 94.21% |
| CYP2C9 inhibition | - | 0.9204 | 92.04% |
| CYP2C19 inhibition | - | 0.8472 | 84.72% |
| CYP2D6 inhibition | - | 0.9175 | 91.75% |
| CYP1A2 inhibition | - | 0.9391 | 93.91% |
| CYP2C8 inhibition | + | 0.5586 | 55.86% |
| CYP inhibitory promiscuity | - | 0.8775 | 87.75% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5926 | 59.26% |
| Eye corrosion | - | 0.9939 | 99.39% |
| Eye irritation | - | 0.9365 | 93.65% |
| Skin irritation | - | 0.8548 | 85.48% |
| Skin corrosion | - | 0.9664 | 96.64% |
| Ames mutagenesis | - | 0.5370 | 53.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8299 | 82.99% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.8121 | 81.21% |
| skin sensitisation | - | 0.9060 | 90.60% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6307 | 63.07% |
| Acute Oral Toxicity (c) | III | 0.5549 | 55.49% |
| Estrogen receptor binding | + | 0.7134 | 71.34% |
| Androgen receptor binding | + | 0.5363 | 53.63% |
| Thyroid receptor binding | + | 0.5528 | 55.28% |
| Glucocorticoid receptor binding | - | 0.5113 | 51.13% |
| Aromatase binding | + | 0.7492 | 74.92% |
| PPAR gamma | + | 0.7047 | 70.47% |
| Honey bee toxicity | - | 0.7062 | 70.62% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.6150 | 61.50% |
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 | 98.09% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.33% | 95.93% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.93% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.92% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.40% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.79% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.34% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.62% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.67% | 96.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.03% | 94.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.28% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.17% | 95.83% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.13% | 94.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.19% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.43% | 97.14% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.00% | 93.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162881868 |
| LOTUS | LTS0000493 |
| wikiData | Q104996256 |