[3,5-Bis(2,4,6-triacetyloxyphenoxy)phenyl] acetate
| Internal ID | daa37284-11fd-43f1-897f-d3987a27f680 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | [3,5-bis(2,4,6-triacetyloxyphenoxy)phenyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H28O16/c1-15(33)40-22-8-23(47-31-27(43-18(4)36)11-25(41-16(2)34)12-28(31)44-19(5)37)10-24(9-22)48-32-29(45-20(6)38)13-26(42-17(3)35)14-30(32)46-21(7)39/h8-14H,1-7H3 |
| InChI Key | SLXGUSQNPBCLGL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H28O16 |
| Molecular Weight | 668.60 g/mol |
| Exact Mass | 668.13773480 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.75 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of [3,5-Bis(2,4,6-triacetyloxyphenoxy)phenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/35-bis246-triacetyloxyphenoxyphenyl-acetate.jpg "2D Structure of [3,5-Bis(2,4,6-triacetyloxyphenoxy)phenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | - | 0.7205 | 72.05% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8827 | 88.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9461 | 94.61% |
| OATP1B3 inhibitior | + | 0.9094 | 90.94% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9494 | 94.94% |
| P-glycoprotein inhibitior | + | 0.8659 | 86.59% |
| P-glycoprotein substrate | - | 0.9728 | 97.28% |
| CYP3A4 substrate | - | 0.6484 | 64.84% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8564 | 85.64% |
| CYP3A4 inhibition | - | 0.8264 | 82.64% |
| CYP2C9 inhibition | - | 0.8662 | 86.62% |
| CYP2C19 inhibition | - | 0.7550 | 75.50% |
| CYP2D6 inhibition | - | 0.9590 | 95.90% |
| CYP1A2 inhibition | + | 0.8814 | 88.14% |
| CYP2C8 inhibition | - | 0.8023 | 80.23% |
| CYP inhibitory promiscuity | - | 0.5757 | 57.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7297 | 72.97% |
| Carcinogenicity (trinary) | Non-required | 0.5971 | 59.71% |
| Eye corrosion | - | 0.9699 | 96.99% |
| Eye irritation | - | 0.8108 | 81.08% |
| Skin irritation | - | 0.8724 | 87.24% |
| Skin corrosion | - | 0.9814 | 98.14% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7651 | 76.51% |
| Micronuclear | + | 0.5807 | 58.07% |
| Hepatotoxicity | + | 0.7160 | 71.60% |
| skin sensitisation | - | 0.8985 | 89.85% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.5386 | 53.86% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.7651 | 76.51% |
| Acute Oral Toxicity (c) | III | 0.7509 | 75.09% |
| Estrogen receptor binding | + | 0.8436 | 84.36% |
| Androgen receptor binding | + | 0.5368 | 53.68% |
| Thyroid receptor binding | + | 0.5663 | 56.63% |
| Glucocorticoid receptor binding | + | 0.7991 | 79.91% |
| Aromatase binding | + | 0.5362 | 53.62% |
| PPAR gamma | + | 0.6761 | 67.61% |
| Honey bee toxicity | - | 0.6866 | 68.66% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6004 | 60.04% |
| Fish aquatic toxicity | + | 0.9955 | 99.55% |
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 | 91.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.97% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.06% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.77% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.95% | 90.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.62% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.27% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.69% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163026845 |
| LOTUS | LTS0001737 |
| wikiData | Q105255718 |