[2-[6-(Benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylate
| Internal ID | c2d97419-4846-48fa-abe0-6bc0d70d43a9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [2-[6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H28O14/c28-15-6-8-17(14(10-15)11-39-26(36)27(37)19(30)9-7-16(29)23(27)34)40-25-22(33)21(32)20(31)18(41-25)12-38-24(35)13-4-2-1-3-5-13/h1-10,18-23,25,28,30-34,37H,11-12H2 |
| InChI Key | IWFAUYRWNZUFAQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H28O14 |
| Molecular Weight | 576.50 g/mol |
| Exact Mass | 576.14790556 g/mol |
| Topological Polar Surface Area (TPSA) | 230.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -1.93 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [2-[6-(Benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/99ce3120-874f-11ee-9402-0b757da10383.jpg "2D Structure of [2-[6-(Benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7067 | 70.67% |
| Caco-2 | - | 0.8992 | 89.92% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6718 | 67.18% |
| OATP2B1 inhibitior | - | 0.8434 | 84.34% |
| OATP1B1 inhibitior | + | 0.8493 | 84.93% |
| OATP1B3 inhibitior | + | 0.9249 | 92.49% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5628 | 56.28% |
| P-glycoprotein inhibitior | + | 0.6401 | 64.01% |
| P-glycoprotein substrate | - | 0.6542 | 65.42% |
| CYP3A4 substrate | + | 0.6648 | 66.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8786 | 87.86% |
| CYP3A4 inhibition | - | 0.8898 | 88.98% |
| CYP2C9 inhibition | - | 0.7459 | 74.59% |
| CYP2C19 inhibition | - | 0.7846 | 78.46% |
| CYP2D6 inhibition | - | 0.9262 | 92.62% |
| CYP1A2 inhibition | - | 0.8988 | 89.88% |
| CYP2C8 inhibition | + | 0.7402 | 74.02% |
| CYP inhibitory promiscuity | - | 0.7960 | 79.60% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6266 | 62.66% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9070 | 90.70% |
| Skin irritation | - | 0.8490 | 84.90% |
| Skin corrosion | - | 0.9438 | 94.38% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5129 | 51.29% |
| Micronuclear | + | 0.5707 | 57.07% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7812 | 78.12% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6134 | 61.34% |
| Acute Oral Toxicity (c) | III | 0.6814 | 68.14% |
| Estrogen receptor binding | + | 0.7759 | 77.59% |
| Androgen receptor binding | + | 0.6521 | 65.21% |
| Thyroid receptor binding | + | 0.5360 | 53.60% |
| Glucocorticoid receptor binding | + | 0.5724 | 57.24% |
| Aromatase binding | + | 0.5186 | 51.86% |
| PPAR gamma | + | 0.6625 | 66.25% |
| Honey bee toxicity | - | 0.7748 | 77.48% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6249 | 62.49% |
| Fish aquatic toxicity | + | 0.9542 | 95.42% |
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 | 97.31% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.66% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.46% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.14% | 91.49% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 91.08% | 94.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.69% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.31% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.70% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.66% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.82% | 95.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.79% | 83.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.69% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.45% | 89.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.82% | 93.04% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.35% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.97% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.95% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.81% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.80% | 99.23% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.69% | 85.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 78157325 |
| LOTUS | LTS0195970 |
| wikiData | Q105121582 |