[3-Acetyloxy-5-[4-acetyloxy-2,6-bis[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenoxy]phenoxy]phenyl] acetate
| Internal ID | bf14a820-f0cc-4daf-adbf-1664bcdf4125 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | [3-acetyloxy-5-[4-acetyloxy-2,6-bis[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenoxy]phenoxy]phenyl] acetate |
| SMILES (Canonical) | CC(=O)OC1=CC(=CC(=C1)OC2=C(C=C(C=C2OC3=C(C=C(C(=C3OC(=O)C)C4=C(C=C(C=C4OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC5=C(C=C(C(=C5OC(=O)C)C6=C(C=C(C=C6OC(=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=C2OC3=C(C=C(C(=C3OC(=O)C)C4=C(C=C(C=C4OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC5=C(C=C(C(=C5OC(=O)C)C6=C(C=C(C=C6OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C66H56O33/c1-27(67)82-42-16-43(83-28(2)68)18-44(17-42)97-62-54(98-63-56(93-38(12)78)25-52(91-36(10)76)60(65(63)95-40(14)80)58-48(87-32(6)72)19-45(84-29(3)69)20-49(58)88-33(7)73)23-47(86-31(5)71)24-55(62)99-64-57(94-39(13)79)26-53(92-37(11)77)61(66(64)96-41(15)81)59-50(89-34(8)74)21-46(85-30(4)70)22-51(59)90-35(9)75/h16-26H,1-15H3 |
| InChI Key | YGUDIPUOYRKASH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C66H56O33 |
| Molecular Weight | 1377.10 g/mol |
| Exact Mass | 1376.2703842 g/mol |
| Topological Polar Surface Area (TPSA) | 422.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 9.28 |
| H-Bond Acceptor | 33 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
![2D Structure of [3-Acetyloxy-5-[4-acetyloxy-2,6-bis[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenoxy]phenoxy]phenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7f839d20-8189-11ee-9b5c-d1907ca0376a.jpg "2D Structure of [3-Acetyloxy-5-[4-acetyloxy-2,6-bis[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenoxy]phenoxy]phenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | - | 0.8388 | 83.88% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9107 | 91.07% |
| OATP2B1 inhibitior | + | 0.5700 | 57.00% |
| OATP1B1 inhibitior | + | 0.8873 | 88.73% |
| OATP1B3 inhibitior | + | 0.8714 | 87.14% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9721 | 97.21% |
| P-glycoprotein inhibitior | + | 0.8083 | 80.83% |
| P-glycoprotein substrate | - | 0.8643 | 86.43% |
| CYP3A4 substrate | - | 0.5267 | 52.67% |
| 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 | - | 0.6188 | 61.88% |
| 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 | - | 0.8855 | 88.55% |
| Skin irritation | - | 0.8834 | 88.34% |
| Skin corrosion | - | 0.9799 | 97.99% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8347 | 83.47% |
| Micronuclear | + | 0.6007 | 60.07% |
| Hepatotoxicity | + | 0.5949 | 59.49% |
| skin sensitisation | - | 0.9298 | 92.98% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.5497 | 54.97% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7631 | 76.31% |
| Acute Oral Toxicity (c) | III | 0.7402 | 74.02% |
| Estrogen receptor binding | + | 0.8110 | 81.10% |
| Androgen receptor binding | + | 0.6461 | 64.61% |
| Thyroid receptor binding | + | 0.6083 | 60.83% |
| Glucocorticoid receptor binding | + | 0.7816 | 78.16% |
| Aromatase binding | + | 0.6254 | 62.54% |
| PPAR gamma | + | 0.7254 | 72.54% |
| Honey bee toxicity | - | 0.7279 | 72.79% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5104 | 51.04% |
| 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 | 92.89% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.65% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.53% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.35% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.06% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.06% | 98.95% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.89% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.70% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.47% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.23% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23426784 |
| LOTUS | LTS0000006 |
| wikiData | Q105348258 |