[2-(Acetyloxymethyl)-10-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-acetyloxy-3-methoxybenzoate
| Internal ID | 670a7b2e-da3b-4b40-95bc-76944c7f9d94 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [2-(acetyloxymethyl)-10-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-acetyloxy-3-methoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H40O19/c1-15(36)45-13-25-28(48-18(4)39)29(49-19(5)40)30(50-20(6)41)34(51-25)53-33-26-22(10-11-44-33)27(31-35(26,54-31)14-46-16(2)37)52-32(42)21-8-9-23(47-17(3)38)24(12-21)43-7/h8-12,22,25-31,33-34H,13-14H2,1-7H3 |
| InChI Key | KWVNDXWEYANTFF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H40O19 |
| Molecular Weight | 764.70 g/mol |
| Exact Mass | 764.21637904 g/mol |
| Topological Polar Surface Area (TPSA) | 234.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.06 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [2-(Acetyloxymethyl)-10-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-acetyloxy-3-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/b1750d60-8590-11ee-b93e-ab60b8b44ab4.jpg "2D Structure of [2-(Acetyloxymethyl)-10-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-acetyloxy-3-methoxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9769 | 97.69% |
| Caco-2 | - | 0.8376 | 83.76% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6374 | 63.74% |
| OATP2B1 inhibitior | + | 0.7132 | 71.32% |
| OATP1B1 inhibitior | + | 0.7880 | 78.80% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9229 | 92.29% |
| P-glycoprotein inhibitior | + | 0.8618 | 86.18% |
| P-glycoprotein substrate | + | 0.5540 | 55.40% |
| CYP3A4 substrate | + | 0.7052 | 70.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8709 | 87.09% |
| CYP3A4 inhibition | - | 0.7457 | 74.57% |
| CYP2C9 inhibition | - | 0.8751 | 87.51% |
| CYP2C19 inhibition | - | 0.6004 | 60.04% |
| CYP2D6 inhibition | - | 0.8791 | 87.91% |
| CYP1A2 inhibition | - | 0.8107 | 81.07% |
| CYP2C8 inhibition | + | 0.7635 | 76.35% |
| CYP inhibitory promiscuity | - | 0.5101 | 51.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5494 | 54.94% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.9101 | 91.01% |
| Skin irritation | - | 0.7926 | 79.26% |
| Skin corrosion | - | 0.9450 | 94.50% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6631 | 66.31% |
| Micronuclear | - | 0.5067 | 50.67% |
| Hepatotoxicity | - | 0.5657 | 56.57% |
| skin sensitisation | - | 0.5968 | 59.68% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6058 | 60.58% |
| Acute Oral Toxicity (c) | III | 0.4736 | 47.36% |
| Estrogen receptor binding | + | 0.8111 | 81.11% |
| Androgen receptor binding | + | 0.6269 | 62.69% |
| Thyroid receptor binding | + | 0.5260 | 52.60% |
| Glucocorticoid receptor binding | + | 0.8079 | 80.79% |
| Aromatase binding | + | 0.6352 | 63.52% |
| PPAR gamma | + | 0.7828 | 78.28% |
| Honey bee toxicity | - | 0.6996 | 69.96% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5099 | 50.99% |
| Fish aquatic toxicity | + | 0.9442 | 94.42% |
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 | 95.73% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.61% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.25% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.65% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.33% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.48% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.30% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.29% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.37% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.28% | 91.49% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.18% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.37% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.61% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.53% | 98.95% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.38% | 96.90% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.67% | 83.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.00% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.64% | 92.94% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.16% | 97.21% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.12% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.85% | 96.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.28% | 94.42% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.26% | 98.75% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.11% | 93.31% |
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 | 13834189 |
| LOTUS | LTS0161187 |
| wikiData | Q105147174 |