[6-[6-[(2,4-Dihydroxy-6-methylbenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate
| Internal ID | e94ed2fe-0f6f-4591-b0e9-43d473cb157e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | [6-[6-[(2,4-dihydroxy-6-methylbenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H34O17/c1-9-3-11(29)5-13(31)17(9)25(39)41-7-15-19(33)21(35)23(37)27(43-15)45-28-24(38)22(36)20(34)16(44-28)8-42-26(40)18-10(2)4-12(30)6-14(18)32/h3-6,15-16,19-24,27-38H,7-8H2,1-2H3 |
| InChI Key | UZVUYEBJQAEAGM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H34O17 |
| Molecular Weight | 642.60 g/mol |
| Exact Mass | 642.17959961 g/mol |
| Topological Polar Surface Area (TPSA) | 283.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -2.23 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [6-[6-[(2,4-Dihydroxy-6-methylbenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/3c20cf20-856f-11ee-becc-4d1f2df91eb9.jpg "2D Structure of [6-[6-[(2,4-Dihydroxy-6-methylbenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8575 | 85.75% |
| Caco-2 | - | 0.8822 | 88.22% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7316 | 73.16% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.8984 | 89.84% |
| OATP1B3 inhibitior | + | 0.9143 | 91.43% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7507 | 75.07% |
| P-glycoprotein inhibitior | - | 0.4707 | 47.07% |
| P-glycoprotein substrate | - | 0.9399 | 93.99% |
| CYP3A4 substrate | + | 0.5570 | 55.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8739 | 87.39% |
| CYP3A4 inhibition | - | 0.9056 | 90.56% |
| CYP2C9 inhibition | - | 0.8255 | 82.55% |
| CYP2C19 inhibition | - | 0.9069 | 90.69% |
| CYP2D6 inhibition | - | 0.9491 | 94.91% |
| CYP1A2 inhibition | - | 0.9123 | 91.23% |
| CYP2C8 inhibition | - | 0.5786 | 57.86% |
| CYP inhibitory promiscuity | - | 0.8442 | 84.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7100 | 71.00% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.8987 | 89.87% |
| Skin irritation | - | 0.8869 | 88.69% |
| Skin corrosion | - | 0.9559 | 95.59% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6822 | 68.22% |
| Micronuclear | + | 0.5607 | 56.07% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.9004 | 90.04% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8615 | 86.15% |
| Acute Oral Toxicity (c) | III | 0.7580 | 75.80% |
| Estrogen receptor binding | + | 0.7657 | 76.57% |
| Androgen receptor binding | - | 0.4861 | 48.61% |
| Thyroid receptor binding | - | 0.4889 | 48.89% |
| Glucocorticoid receptor binding | + | 0.6252 | 62.52% |
| Aromatase binding | + | 0.5992 | 59.92% |
| PPAR gamma | + | 0.6599 | 65.99% |
| Honey bee toxicity | - | 0.9039 | 90.39% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9022 | 90.22% |
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 | 96.96% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.18% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.69% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.84% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 88.40% | 93.65% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.14% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.84% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.13% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.97% | 90.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.67% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.42% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 83.81% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.40% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.71% | 96.00% |
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 | 56663793 |
| LOTUS | LTS0114382 |
| wikiData | Q104199129 |