[3,4-Dihydroxy-5-[[3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4-dimethoxybenzoate
| Internal ID | dcc07bc6-411c-45a0-860c-fa0d59265d9b |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4-dimethoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H34O14/c1-34-15-5-7-16(8-6-15)40-25-22(30)21(29)20(28)19(41-25)11-37-26-23(31)27(33,13-39-26)12-38-24(32)14-4-9-17(35-2)18(10-14)36-3/h4-10,19-23,25-26,28-31,33H,11-13H2,1-3H3 |
| InChI Key | IKZXEISUNLAELH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O14 |
| Molecular Weight | 582.50 g/mol |
| Exact Mass | 582.19485575 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.78 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of [3,4-Dihydroxy-5-[[3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4-dimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/47d23140-85c3-11ee-abb0-e1e4160d28eb.jpg "2D Structure of [3,4-Dihydroxy-5-[[3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4-dimethoxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5754 | 57.54% |
| Caco-2 | - | 0.8676 | 86.76% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7368 | 73.68% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.9218 | 92.18% |
| OATP1B3 inhibitior | + | 0.9334 | 93.34% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5680 | 56.80% |
| P-glycoprotein inhibitior | + | 0.6352 | 63.52% |
| P-glycoprotein substrate | - | 0.5544 | 55.44% |
| CYP3A4 substrate | + | 0.6592 | 65.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8469 | 84.69% |
| CYP3A4 inhibition | - | 0.9046 | 90.46% |
| CYP2C9 inhibition | - | 0.8787 | 87.87% |
| CYP2C19 inhibition | - | 0.8560 | 85.60% |
| CYP2D6 inhibition | - | 0.9192 | 91.92% |
| CYP1A2 inhibition | - | 0.8577 | 85.77% |
| CYP2C8 inhibition | + | 0.7392 | 73.92% |
| CYP inhibitory promiscuity | - | 0.8194 | 81.94% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6030 | 60.30% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9261 | 92.61% |
| Skin irritation | - | 0.8412 | 84.12% |
| Skin corrosion | - | 0.9550 | 95.50% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6784 | 67.84% |
| Micronuclear | + | 0.5048 | 50.48% |
| Hepatotoxicity | - | 0.6384 | 63.84% |
| skin sensitisation | - | 0.8503 | 85.03% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8464 | 84.64% |
| Acute Oral Toxicity (c) | III | 0.6524 | 65.24% |
| Estrogen receptor binding | + | 0.7991 | 79.91% |
| Androgen receptor binding | + | 0.5504 | 55.04% |
| Thyroid receptor binding | + | 0.5267 | 52.67% |
| Glucocorticoid receptor binding | + | 0.6455 | 64.55% |
| Aromatase binding | + | 0.6061 | 60.61% |
| PPAR gamma | + | 0.6791 | 67.91% |
| Honey bee toxicity | - | 0.8765 | 87.65% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8397 | 83.97% |
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 | 96.91% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.84% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.50% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.15% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.12% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.65% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.03% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.94% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.75% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.28% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.00% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.87% | 97.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.53% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.98% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.28% | 89.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.88% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.54% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.81% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.14% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73803932 |
| LOTUS | LTS0098963 |
| wikiData | Q105115043 |