[2-(Acetyloxymethyl)-6-[3-benzoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
| Internal ID | ec2ba550-6080-4447-86cc-b1fc90183d56 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | [2-(acetyloxymethyl)-6-[3-benzoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H42O19/c1-16(38)46-14-21-27(49-30(44)17-8-4-2-5-9-17)26(43)28(50-32-25(42)24(41)22(39)19(12-35)47-32)33(48-21)53-34(15-37)29(23(40)20(13-36)52-34)51-31(45)18-10-6-3-7-11-18/h2-11,19-29,32-33,35-37,39-43H,12-15H2,1H3 |
| InChI Key | SVTVUKGQVNZCCT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H42O19 |
| Molecular Weight | 754.70 g/mol |
| Exact Mass | 754.23202911 g/mol |
| Topological Polar Surface Area (TPSA) | 287.00 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | -3.27 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [2-(Acetyloxymethyl)-6-[3-benzoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/c1a954d0-876f-11ee-b012-45cb30246a76.jpg "2D Structure of [2-(Acetyloxymethyl)-6-[3-benzoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8865 | 88.65% |
| Caco-2 | - | 0.8885 | 88.85% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8857 | 88.57% |
| Subcellular localzation | Mitochondria | 0.8294 | 82.94% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.8298 | 82.98% |
| OATP1B3 inhibitior | + | 0.9496 | 94.96% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7616 | 76.16% |
| P-glycoprotein inhibitior | + | 0.6364 | 63.64% |
| P-glycoprotein substrate | - | 0.7309 | 73.09% |
| CYP3A4 substrate | + | 0.6475 | 64.75% |
| CYP2C9 substrate | - | 0.7890 | 78.90% |
| CYP2D6 substrate | - | 0.8833 | 88.33% |
| CYP3A4 inhibition | - | 0.9383 | 93.83% |
| CYP2C9 inhibition | - | 0.9005 | 90.05% |
| CYP2C19 inhibition | - | 0.8960 | 89.60% |
| CYP2D6 inhibition | - | 0.9460 | 94.60% |
| CYP1A2 inhibition | - | 0.9271 | 92.71% |
| CYP2C8 inhibition | + | 0.6481 | 64.81% |
| CYP inhibitory promiscuity | - | 0.8869 | 88.69% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6992 | 69.92% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9214 | 92.14% |
| Skin irritation | - | 0.8627 | 86.27% |
| Skin corrosion | - | 0.9625 | 96.25% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7053 | 70.53% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.7569 | 75.69% |
| skin sensitisation | - | 0.9202 | 92.02% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6245 | 62.45% |
| Acute Oral Toxicity (c) | III | 0.5910 | 59.10% |
| Estrogen receptor binding | + | 0.8254 | 82.54% |
| Androgen receptor binding | + | 0.6041 | 60.41% |
| Thyroid receptor binding | - | 0.5069 | 50.69% |
| Glucocorticoid receptor binding | + | 0.5647 | 56.47% |
| Aromatase binding | + | 0.5885 | 58.85% |
| PPAR gamma | + | 0.6878 | 68.78% |
| Honey bee toxicity | - | 0.7375 | 73.75% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9057 | 90.57% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.64% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.89% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.25% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.86% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.28% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.19% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.74% | 94.73% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.44% | 83.00% |
| CHEMBL5028 | O14672 | ADAM10 | 87.73% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.92% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.84% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.23% | 99.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.91% | 95.83% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.84% | 99.23% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.56% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.30% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.12% | 81.11% |
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 | 163031540 |
| LOTUS | LTS0181622 |
| wikiData | Q105262439 |