3-Methoxy-4-hydroxyphenyl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside
| Internal ID | 2bd438c0-8059-4875-aa5b-46f85250706d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | COC1=C(C=CC(=C1)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O |
| InChI | InChI=1S/C20H22O12/c1-29-13-6-9(2-3-10(13)21)31-20-18(27)17(26)16(25)14(32-20)7-30-19(28)8-4-11(22)15(24)12(23)5-8/h2-6,14,16-18,20-27H,7H2,1H3/t14-,16-,17+,18-,20-/m1/s1 |
| InChI Key | DEUNVKAEJOZXBQ-UVNCQSPWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H22O12 |
| Molecular Weight | 454.40 g/mol |
| Exact Mass | 454.11112613 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.44 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 6 |
| 3-Methoxy-4-hydroxyphenyl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6868 | 68.68% |
| Caco-2 | - | 0.7998 | 79.98% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7198 | 71.98% |
| OATP2B1 inhibitior | - | 0.7129 | 71.29% |
| OATP1B1 inhibitior | + | 0.8038 | 80.38% |
| OATP1B3 inhibitior | + | 0.9164 | 91.64% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.4730 | 47.30% |
| P-glycoprotein inhibitior | - | 0.6106 | 61.06% |
| P-glycoprotein substrate | - | 0.8774 | 87.74% |
| CYP3A4 substrate | + | 0.5720 | 57.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8424 | 84.24% |
| CYP3A4 inhibition | - | 0.8530 | 85.30% |
| CYP2C9 inhibition | - | 0.8393 | 83.93% |
| CYP2C19 inhibition | - | 0.8790 | 87.90% |
| CYP2D6 inhibition | - | 0.9125 | 91.25% |
| CYP1A2 inhibition | - | 0.8336 | 83.36% |
| CYP2C8 inhibition | + | 0.6756 | 67.56% |
| CYP inhibitory promiscuity | - | 0.6809 | 68.09% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7140 | 71.40% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.8484 | 84.84% |
| Skin irritation | - | 0.8227 | 82.27% |
| Skin corrosion | - | 0.9566 | 95.66% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7277 | 72.77% |
| Micronuclear | + | 0.6666 | 66.66% |
| Hepatotoxicity | - | 0.8625 | 86.25% |
| skin sensitisation | - | 0.9076 | 90.76% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.9402 | 94.02% |
| Acute Oral Toxicity (c) | III | 0.8075 | 80.75% |
| Estrogen receptor binding | + | 0.7975 | 79.75% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5865 | 58.65% |
| Glucocorticoid receptor binding | + | 0.7454 | 74.54% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6117 | 61.17% |
| Honey bee toxicity | - | 0.9200 | 92.00% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6049 | 60.49% |
| Fish aquatic toxicity | + | 0.7858 | 78.58% |
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 | 99.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.80% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.01% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.25% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.45% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.62% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.99% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.76% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 87.46% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.21% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.75% | 92.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.01% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.92% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.61% | 90.71% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.37% | 83.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.15% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.08% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.70% | 89.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.52% | 97.36% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.16% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.01% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102442448 |
| NPASS | NPC25389 |
| LOTUS | LTS0152670 |
| wikiData | Q104977538 |