[(2R,3S,4S,5R,6S)-6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
| Internal ID | e11b52d7-0e61-4f1e-b0a2-610afb92d24b |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(2R,3S,4S,5R,6S)-6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate |
| SMILES (Canonical) | CC(=O)C1=CC(=C(C=C1)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)O)O)OC |
| SMILES (Isomeric) | CC(=O)C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O)O)OC |
| InChI | InChI=1S/C29H36O16/c1-12(31)13-4-6-15(17(8-13)39-2)43-29-26(37)24(35)22(33)20(45-29)11-41-27(38)14-5-7-16(18(9-14)40-3)42-28-25(36)23(34)21(32)19(10-30)44-28/h4-9,19-26,28-30,32-37H,10-11H2,1-3H3/t19-,20-,21-,22-,23+,24+,25-,26-,28-,29-/m1/s1 |
| InChI Key | AAKVKOWIIRSSNX-SOVXHDQISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H36O16 |
| Molecular Weight | 640.60 g/mol |
| Exact Mass | 640.20033506 g/mol |
| Topological Polar Surface Area (TPSA) | 240.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -1.87 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 11 |
| orb2893279 |
![2D Structure of [(2R,3S,4S,5R,6S)-6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/22033360-85bb-11ee-8d1d-034d877409da.jpg "2D Structure of [(2R,3S,4S,5R,6S)-6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8667 | 86.67% |
| Caco-2 | - | 0.8597 | 85.97% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5785 | 57.85% |
| OATP2B1 inhibitior | - | 0.5750 | 57.50% |
| OATP1B1 inhibitior | + | 0.8763 | 87.63% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7393 | 73.93% |
| P-glycoprotein inhibitior | + | 0.7124 | 71.24% |
| P-glycoprotein substrate | - | 0.7905 | 79.05% |
| CYP3A4 substrate | + | 0.5566 | 55.66% |
| CYP2C9 substrate | - | 0.8015 | 80.15% |
| CYP2D6 substrate | - | 0.8686 | 86.86% |
| CYP3A4 inhibition | - | 0.9148 | 91.48% |
| CYP2C9 inhibition | - | 0.8963 | 89.63% |
| CYP2C19 inhibition | - | 0.9273 | 92.73% |
| CYP2D6 inhibition | - | 0.9442 | 94.42% |
| CYP1A2 inhibition | - | 0.9379 | 93.79% |
| CYP2C8 inhibition | + | 0.6470 | 64.70% |
| CYP inhibitory promiscuity | - | 0.8900 | 89.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7072 | 70.72% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9013 | 90.13% |
| Skin irritation | - | 0.8864 | 88.64% |
| Skin corrosion | - | 0.9641 | 96.41% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7349 | 73.49% |
| Micronuclear | - | 0.5067 | 50.67% |
| Hepatotoxicity | - | 0.7444 | 74.44% |
| skin sensitisation | - | 0.9130 | 91.30% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7955 | 79.55% |
| Acute Oral Toxicity (c) | III | 0.7310 | 73.10% |
| Estrogen receptor binding | + | 0.7333 | 73.33% |
| Androgen receptor binding | - | 0.5378 | 53.78% |
| Thyroid receptor binding | + | 0.5188 | 51.88% |
| Glucocorticoid receptor binding | + | 0.7448 | 74.48% |
| Aromatase binding | + | 0.5336 | 53.36% |
| PPAR gamma | + | 0.6632 | 66.32% |
| Honey bee toxicity | - | 0.8878 | 88.78% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7415 | 74.15% |
| Fish aquatic toxicity | + | 0.7175 | 71.75% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.21% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.79% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.33% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.83% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.99% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.81% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.66% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.66% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.71% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.63% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.20% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.78% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.54% | 96.90% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.37% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101731581 |
| LOTUS | LTS0193978 |
| wikiData | Q103816231 |