[3-Acetyloxy-5-[2,6-diacetyloxy-4-[2,6-diacetyloxy-4-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenoxy]phenoxy]phenoxy]phenyl] acetate
| Internal ID | 3b3b71d8-c8ed-4bfe-8612-a6d2207dd3fd |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | [3-acetyloxy-5-[2,6-diacetyloxy-4-[2,6-diacetyloxy-4-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenoxy]phenoxy]phenoxy]phenyl] acetate |
| SMILES (Canonical) | CC(=O)OC1=CC(=CC(=C1)OC2=C(C=C(C=C2OC(=O)C)OC3=C(C=C(C=C3OC(=O)C)OC4=C(C=C(C(=C4OC(=O)C)C5=C(C=C(C=C5OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC1=CC(=CC(=C1)OC2=C(C=C(C=C2OC(=O)C)OC3=C(C=C(C=C3OC(=O)C)OC4=C(C=C(C(=C4OC(=O)C)C5=C(C=C(C=C5OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C54H46O27/c1-23(55)67-35-13-36(68-24(2)56)15-37(14-35)79-51-44(73-29(7)61)18-39(19-45(51)74-30(8)62)80-52-46(75-31(9)63)20-40(21-47(52)76-32(10)64)81-53-48(77-33(11)65)22-43(72-28(6)60)50(54(53)78-34(12)66)49-41(70-26(4)58)16-38(69-25(3)57)17-42(49)71-27(5)59/h13-22H,1-12H3 |
| InChI Key | TYPKLRKOXBIFGK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C54H46O27 |
| Molecular Weight | 1126.90 g/mol |
| Exact Mass | 1126.22264619 g/mol |
| Topological Polar Surface Area (TPSA) | 343.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 7.83 |
| H-Bond Acceptor | 27 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of [3-Acetyloxy-5-[2,6-diacetyloxy-4-[2,6-diacetyloxy-4-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenoxy]phenoxy]phenoxy]phenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2a8ca660-85dc-11ee-8d71-17af2fc3c9ce.jpg "2D Structure of [3-Acetyloxy-5-[2,6-diacetyloxy-4-[2,6-diacetyloxy-4-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenoxy]phenoxy]phenoxy]phenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | - | 0.8414 | 84.14% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9107 | 91.07% |
| OATP2B1 inhibitior | + | 0.5693 | 56.93% |
| OATP1B1 inhibitior | + | 0.9015 | 90.15% |
| OATP1B3 inhibitior | + | 0.8714 | 87.14% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9833 | 98.33% |
| P-glycoprotein inhibitior | + | 0.8012 | 80.12% |
| P-glycoprotein substrate | - | 0.9064 | 90.64% |
| CYP3A4 substrate | - | 0.5526 | 55.26% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8564 | 85.64% |
| CYP3A4 inhibition | - | 0.8447 | 84.47% |
| CYP2C9 inhibition | - | 0.8192 | 81.92% |
| CYP2C19 inhibition | - | 0.7291 | 72.91% |
| CYP2D6 inhibition | - | 0.9668 | 96.68% |
| CYP1A2 inhibition | + | 0.8268 | 82.68% |
| CYP2C8 inhibition | - | 0.6371 | 63.71% |
| CYP inhibitory promiscuity | + | 0.5116 | 51.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7297 | 72.97% |
| Carcinogenicity (trinary) | Non-required | 0.5410 | 54.10% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.8848 | 88.48% |
| Skin irritation | - | 0.8834 | 88.34% |
| Skin corrosion | - | 0.9799 | 97.99% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8445 | 84.45% |
| Micronuclear | + | 0.6007 | 60.07% |
| Hepatotoxicity | + | 0.6285 | 62.85% |
| skin sensitisation | - | 0.9298 | 92.98% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.5497 | 54.97% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7541 | 75.41% |
| Acute Oral Toxicity (c) | III | 0.7402 | 74.02% |
| Estrogen receptor binding | + | 0.8030 | 80.30% |
| Androgen receptor binding | + | 0.6418 | 64.18% |
| Thyroid receptor binding | + | 0.6082 | 60.82% |
| Glucocorticoid receptor binding | + | 0.7616 | 76.16% |
| Aromatase binding | + | 0.6450 | 64.50% |
| PPAR gamma | + | 0.7159 | 71.59% |
| Honey bee toxicity | - | 0.7207 | 72.07% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5304 | 53.04% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 | 92.74% | 91.11% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 88.59% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.53% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.47% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.01% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.06% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.00% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.70% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.23% | 99.15% |
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 | 100989737 |
| LOTUS | LTS0264333 |
| wikiData | Q105267645 |