[3-(2,4,6-Triacetyloxy-3-chlorophenoxy)-5-(2,4,6-triacetyloxyphenoxy)phenyl] acetate
| Internal ID | 36706c9f-f40d-4b39-82e4-fcb15a3d8014 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | [3-(2,4,6-triacetyloxy-3-chlorophenoxy)-5-(2,4,6-triacetyloxyphenoxy)phenyl] acetate |
| SMILES (Canonical) | CC(=O)OC1=CC(=CC(=C1)OC2=C(C(=C(C=C2OC(=O)C)OC(=O)C)Cl)OC(=O)C)OC3=C(C=C(C=C3OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC1=CC(=CC(=C1)OC2=C(C(=C(C=C2OC(=O)C)OC(=O)C)Cl)OC(=O)C)OC3=C(C=C(C=C3OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C32H27ClO16/c1-14(34)41-21-8-22(48-30-26(44-17(4)37)11-24(42-15(2)35)12-27(30)45-18(5)38)10-23(9-21)49-31-28(46-19(6)39)13-25(43-16(3)36)29(33)32(31)47-20(7)40/h8-13H,1-7H3 |
| InChI Key | UEOHHYXLVUTQCN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H27ClO16 |
| Molecular Weight | 703.00 g/mol |
| Exact Mass | 702.0987625 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 5.40 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of [3-(2,4,6-Triacetyloxy-3-chlorophenoxy)-5-(2,4,6-triacetyloxyphenoxy)phenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3-246-triacetyloxy-3-chlorophenoxy-5-246-triacetyloxyphenoxyphenyl-acetate.jpg "2D Structure of [3-(2,4,6-Triacetyloxy-3-chlorophenoxy)-5-(2,4,6-triacetyloxyphenoxy)phenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | - | 0.7308 | 73.08% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8318 | 83.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9039 | 90.39% |
| OATP1B3 inhibitior | + | 0.9336 | 93.36% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9863 | 98.63% |
| P-glycoprotein inhibitior | + | 0.8485 | 84.85% |
| P-glycoprotein substrate | - | 0.9445 | 94.45% |
| CYP3A4 substrate | + | 0.5069 | 50.69% |
| CYP2C9 substrate | - | 0.6241 | 62.41% |
| CYP2D6 substrate | - | 0.8677 | 86.77% |
| CYP3A4 inhibition | - | 0.8539 | 85.39% |
| CYP2C9 inhibition | - | 0.7082 | 70.82% |
| CYP2C19 inhibition | + | 0.6580 | 65.80% |
| CYP2D6 inhibition | - | 0.9434 | 94.34% |
| CYP1A2 inhibition | + | 0.9102 | 91.02% |
| CYP2C8 inhibition | + | 0.5365 | 53.65% |
| CYP inhibitory promiscuity | - | 0.5083 | 50.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6426 | 64.26% |
| Carcinogenicity (trinary) | Non-required | 0.4487 | 44.87% |
| Eye corrosion | - | 0.9754 | 97.54% |
| Eye irritation | - | 0.8751 | 87.51% |
| Skin irritation | - | 0.7833 | 78.33% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8035 | 80.35% |
| Micronuclear | + | 0.5881 | 58.81% |
| Hepatotoxicity | + | 0.6460 | 64.60% |
| skin sensitisation | - | 0.7791 | 77.91% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.7681 | 76.81% |
| Acute Oral Toxicity (c) | III | 0.7869 | 78.69% |
| Estrogen receptor binding | + | 0.8719 | 87.19% |
| Androgen receptor binding | + | 0.7016 | 70.16% |
| Thyroid receptor binding | + | 0.6165 | 61.65% |
| Glucocorticoid receptor binding | + | 0.8330 | 83.30% |
| Aromatase binding | + | 0.5962 | 59.62% |
| PPAR gamma | + | 0.7192 | 71.92% |
| Honey bee toxicity | - | 0.6980 | 69.80% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5337 | 53.37% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 94.13% | 91.11% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 87.77% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.65% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.30% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.39% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.28% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.99% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.43% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.36% | 96.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.14% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.79% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.43% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162984707 |
| LOTUS | LTS0005621 |
| wikiData | Q105271034 |