[3,4,5-Trihydroxy-6-[4-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 2,3,4-trihydroxybenzoate
| Internal ID | 1dd449bd-1d30-4e45-973b-04430437db0f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [3,4,5-trihydroxy-6-[4-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 2,3,4-trihydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H26O11/c1-11(24)2-3-12-4-6-13(7-5-12)33-23-21(30)20(29)19(28)16(34-23)10-32-22(31)14-8-9-15(25)18(27)17(14)26/h4-9,16,19-21,23,25-30H,2-3,10H2,1H3 |
| InChI Key | APVZOMYLHCMSDT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H26O11 |
| Molecular Weight | 478.40 g/mol |
| Exact Mass | 478.14751164 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.37 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-[4-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 2,3,4-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/345-trihydroxy-6-4-3-oxobutylphenoxyoxan-2-ylmethyl-234-trihydroxybenzoate.jpg "2D Structure of [3,4,5-Trihydroxy-6-[4-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 2,3,4-trihydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6483 | 64.83% |
| Caco-2 | - | 0.8609 | 86.09% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8240 | 82.40% |
| OATP2B1 inhibitior | - | 0.7081 | 70.81% |
| OATP1B1 inhibitior | + | 0.8827 | 88.27% |
| OATP1B3 inhibitior | + | 0.8731 | 87.31% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6676 | 66.76% |
| P-glycoprotein inhibitior | - | 0.5170 | 51.70% |
| P-glycoprotein substrate | - | 0.7797 | 77.97% |
| CYP3A4 substrate | + | 0.6128 | 61.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8739 | 87.39% |
| CYP3A4 inhibition | - | 0.8480 | 84.80% |
| CYP2C9 inhibition | - | 0.6220 | 62.20% |
| CYP2C19 inhibition | - | 0.8009 | 80.09% |
| CYP2D6 inhibition | - | 0.9149 | 91.49% |
| CYP1A2 inhibition | - | 0.6258 | 62.58% |
| CYP2C8 inhibition | + | 0.5966 | 59.66% |
| CYP inhibitory promiscuity | - | 0.8690 | 86.90% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.7337 | 73.37% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9291 | 92.91% |
| Skin irritation | - | 0.7995 | 79.95% |
| Skin corrosion | - | 0.9354 | 93.54% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6440 | 64.40% |
| Micronuclear | - | 0.7326 | 73.26% |
| Hepatotoxicity | - | 0.8250 | 82.50% |
| skin sensitisation | - | 0.8869 | 88.69% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.9402 | 94.02% |
| Acute Oral Toxicity (c) | III | 0.7827 | 78.27% |
| Estrogen receptor binding | + | 0.7716 | 77.16% |
| Androgen receptor binding | + | 0.6450 | 64.50% |
| Thyroid receptor binding | - | 0.5243 | 52.43% |
| Glucocorticoid receptor binding | + | 0.6153 | 61.53% |
| Aromatase binding | + | 0.6127 | 61.27% |
| PPAR gamma | + | 0.6672 | 66.72% |
| Honey bee toxicity | - | 0.8043 | 80.43% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7450 | 74.50% |
| Fish aquatic toxicity | + | 0.9672 | 96.72% |
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 | 99.00% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.95% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.69% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.82% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.06% | 94.73% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 91.39% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.19% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.60% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.57% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.24% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.79% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.81% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.85% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.44% | 97.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.20% | 95.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.86% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162989962 |
| LOTUS | LTS0187702 |
| wikiData | Q104916582 |