[3,5-Diacetyloxy-4-[2,4,6-triacetyloxy-3-[3,5-diacetyloxy-4-[3,4,5-triacetyloxy-2-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenyl]phenyl] acetate
| Internal ID | 60f8e822-c554-4db4-95c6-03e14d6da61e |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | [3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[3,5-diacetyloxy-4-[3,4,5-triacetyloxy-2-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenyl]phenyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C58H50O31/c1-23(59)73-37-15-40(74-24(2)60)50(41(16-37)75-25(3)61)51-42(76-26(4)62)21-47(81-31(9)67)54(57(51)85-35(13)71)87-38-19-45(79-29(7)65)53(46(20-38)80-30(8)66)89-49-22-48(82-32(10)68)55(84-34(12)70)58(86-36(14)72)56(49)88-39-17-43(77-27(5)63)52(83-33(11)69)44(18-39)78-28(6)64/h15-22H,1-14H3 |
| InChI Key | FGXJIOOASAQJHC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C58H50O31 |
| Molecular Weight | 1243.00 g/mol |
| Exact Mass | 1242.23360479 g/mol |
| Topological Polar Surface Area (TPSA) | 396.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 7.68 |
| H-Bond Acceptor | 31 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
![2D Structure of [3,5-Diacetyloxy-4-[2,4,6-triacetyloxy-3-[3,5-diacetyloxy-4-[3,4,5-triacetyloxy-2-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenyl]phenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b0055ed0-8577-11ee-af9b-99733523eac9.jpg "2D Structure of [3,5-Diacetyloxy-4-[2,4,6-triacetyloxy-3-[3,5-diacetyloxy-4-[3,4,5-triacetyloxy-2-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenyl]phenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | - | 0.8442 | 84.42% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9107 | 91.07% |
| OATP2B1 inhibitior | + | 0.5697 | 56.97% |
| OATP1B1 inhibitior | + | 0.8892 | 88.92% |
| OATP1B3 inhibitior | + | 0.8714 | 87.14% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9785 | 97.85% |
| P-glycoprotein inhibitior | + | 0.7930 | 79.30% |
| P-glycoprotein substrate | - | 0.8243 | 82.43% |
| CYP3A4 substrate | - | 0.5333 | 53.33% |
| 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 | - | 0.6129 | 61.29% |
| 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 | - | 0.8873 | 88.73% |
| 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 | + | 0.8335 | 83.35% |
| Micronuclear | + | 0.6007 | 60.07% |
| Hepatotoxicity | + | 0.5824 | 58.24% |
| skin sensitisation | - | 0.9298 | 92.98% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.5497 | 54.97% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6796 | 67.96% |
| Acute Oral Toxicity (c) | III | 0.7402 | 74.02% |
| Estrogen receptor binding | + | 0.8035 | 80.35% |
| Androgen receptor binding | + | 0.6456 | 64.56% |
| Thyroid receptor binding | + | 0.6088 | 60.88% |
| Glucocorticoid receptor binding | + | 0.7578 | 75.78% |
| Aromatase binding | + | 0.6446 | 64.46% |
| PPAR gamma | + | 0.7262 | 72.62% |
| Honey bee toxicity | - | 0.7378 | 73.78% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5149 | 51.49% |
| 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 | 92.36% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.72% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.71% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.89% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.76% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.27% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.39% | 94.73% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.14% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.14% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.83% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.52% | 94.00% |
| 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 | 163103966 |
| LOTUS | LTS0200613 |
| wikiData | Q104995118 |