[3-[6-(Acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]methyl benzoate
| Internal ID | 2b8d940f-eb9d-4160-b934-ce744817a163 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]methyl benzoate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC2=C(C=CC(=C2)COC(=O)C3=CC=CC=C3)O)O)O)O |
| SMILES (Isomeric) | CC(=O)OCC1C(C(C(C(O1)OC2=C(C=CC(=C2)COC(=O)C3=CC=CC=C3)O)O)O)O |
| InChI | InChI=1S/C22H24O10/c1-12(23)29-11-17-18(25)19(26)20(27)22(32-17)31-16-9-13(7-8-15(16)24)10-30-21(28)14-5-3-2-4-6-14/h2-9,17-20,22,24-27H,10-11H2,1H3 |
| InChI Key | FUCUESRRBJSDMA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24O10 |
| Molecular Weight | 448.40 g/mol |
| Exact Mass | 448.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.50 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [3-[6-(Acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/3-6-acetyloxymethyl-345-trihydroxyoxan-2-yloxy-4-hydroxyphenylmethyl-benzoate.jpg "2D Structure of [3-[6-(Acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]methyl benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7071 | 70.71% |
| Caco-2 | - | 0.9214 | 92.14% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7362 | 73.62% |
| OATP2B1 inhibitior | - | 0.8417 | 84.17% |
| OATP1B1 inhibitior | + | 0.8833 | 88.33% |
| OATP1B3 inhibitior | + | 0.8966 | 89.66% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7077 | 70.77% |
| P-glycoprotein inhibitior | - | 0.5667 | 56.67% |
| P-glycoprotein substrate | - | 0.8566 | 85.66% |
| CYP3A4 substrate | + | 0.5725 | 57.25% |
| CYP2C9 substrate | - | 0.7922 | 79.22% |
| CYP2D6 substrate | - | 0.8791 | 87.91% |
| CYP3A4 inhibition | - | 0.9366 | 93.66% |
| CYP2C9 inhibition | - | 0.8147 | 81.47% |
| CYP2C19 inhibition | - | 0.9029 | 90.29% |
| CYP2D6 inhibition | - | 0.9326 | 93.26% |
| CYP1A2 inhibition | - | 0.8369 | 83.69% |
| CYP2C8 inhibition | + | 0.7242 | 72.42% |
| CYP inhibitory promiscuity | - | 0.8214 | 82.14% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7055 | 70.55% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9274 | 92.74% |
| Skin irritation | - | 0.8548 | 85.48% |
| Skin corrosion | - | 0.9496 | 94.96% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5212 | 52.12% |
| Micronuclear | - | 0.5293 | 52.93% |
| Hepatotoxicity | - | 0.8000 | 80.00% |
| skin sensitisation | - | 0.9031 | 90.31% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7889 | 78.89% |
| Acute Oral Toxicity (c) | III | 0.7383 | 73.83% |
| Estrogen receptor binding | + | 0.7401 | 74.01% |
| Androgen receptor binding | + | 0.5451 | 54.51% |
| Thyroid receptor binding | - | 0.5250 | 52.50% |
| Glucocorticoid receptor binding | - | 0.5591 | 55.91% |
| Aromatase binding | - | 0.6537 | 65.37% |
| PPAR gamma | + | 0.5173 | 51.73% |
| Honey bee toxicity | - | 0.8193 | 81.93% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6004 | 60.04% |
| Fish aquatic toxicity | + | 0.9472 | 94.72% |
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 | 97.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.84% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.85% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.84% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.45% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.78% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.17% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.93% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.36% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.06% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.37% | 95.93% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.32% | 89.44% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.74% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.57% | 95.89% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.49% | 83.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.04% | 89.67% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.33% | 94.62% |
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 | 73236921 |
| LOTUS | LTS0089057 |
| wikiData | Q105001570 |