[5-[4,5-Dihydroxy-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
| Internal ID | 96f9f4bb-5e5c-4219-ae67-656b54b74dc7 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [5-[4,5-dihydroxy-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H34O16/c1-36-15-8-13(29)4-5-14(15)41-25-22(21(32)20(31)18(9-28)42-25)43-26-23(33)27(35,11-40-26)10-39-24(34)12-6-16(37-2)19(30)17(7-12)38-3/h4-8,18,20-23,25-26,28-33,35H,9-11H2,1-3H3 |
| InChI Key | JKCCRKMUKGMXTI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O16 |
| Molecular Weight | 614.50 g/mol |
| Exact Mass | 614.18468499 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -1.37 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of [5-[4,5-Dihydroxy-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/b30e6a00-8186-11ee-85d6-9b077d4d216f.jpg "2D Structure of [5-[4,5-Dihydroxy-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6525 | 65.25% |
| Caco-2 | - | 0.8769 | 87.69% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6548 | 65.48% |
| OATP2B1 inhibitior | - | 0.7262 | 72.62% |
| OATP1B1 inhibitior | + | 0.8277 | 82.77% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5887 | 58.87% |
| P-glycoprotein inhibitior | + | 0.6369 | 63.69% |
| P-glycoprotein substrate | + | 0.5353 | 53.53% |
| CYP3A4 substrate | + | 0.6782 | 67.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8490 | 84.90% |
| CYP3A4 inhibition | - | 0.8686 | 86.86% |
| CYP2C9 inhibition | - | 0.8950 | 89.50% |
| CYP2C19 inhibition | - | 0.8881 | 88.81% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | - | 0.8683 | 86.83% |
| CYP2C8 inhibition | + | 0.7537 | 75.37% |
| CYP inhibitory promiscuity | - | 0.7716 | 77.16% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5945 | 59.45% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9212 | 92.12% |
| Skin irritation | - | 0.8368 | 83.68% |
| Skin corrosion | - | 0.9525 | 95.25% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6937 | 69.37% |
| Micronuclear | + | 0.5033 | 50.33% |
| Hepatotoxicity | - | 0.6091 | 60.91% |
| skin sensitisation | - | 0.8518 | 85.18% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.9081 | 90.81% |
| Acute Oral Toxicity (c) | III | 0.7175 | 71.75% |
| Estrogen receptor binding | + | 0.8210 | 82.10% |
| Androgen receptor binding | + | 0.5506 | 55.06% |
| Thyroid receptor binding | + | 0.5499 | 54.99% |
| Glucocorticoid receptor binding | + | 0.7046 | 70.46% |
| Aromatase binding | + | 0.6369 | 63.69% |
| PPAR gamma | + | 0.7083 | 70.83% |
| Honey bee toxicity | - | 0.7970 | 79.70% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6487 | 64.87% |
| Fish aquatic toxicity | - | 0.3766 | 37.66% |
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 | 97.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.68% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.09% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.54% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.49% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.61% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.52% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.99% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.81% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.10% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.69% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.33% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.54% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.88% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.77% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.63% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.45% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.04% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.79% | 91.19% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.00% | 85.00% |
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 | 162992008 |
| LOTUS | LTS0008380 |
| wikiData | Q105130130 |