[3-Acetyloxy-5-[2,4,6-triacetyloxy-3,5-bis(2,4,6-triacetyloxyphenyl)phenoxy]phenyl] acetate
| Internal ID | d1d89700-8de8-41ad-9b54-6ac123513b6d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > M-terphenyls |
| IUPAC Name | [3-acetyloxy-5-[2,4,6-triacetyloxy-3,5-bis(2,4,6-triacetyloxyphenyl)phenoxy]phenyl] acetate |
| SMILES (Canonical) | CC(=O)OC1=CC(=CC(=C1)OC2=C(C(=C(C(=C2OC(=O)C)C3=C(C=C(C=C3OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C4=C(C=C(C=C4OC(=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)C3=C(C=C(C=C3OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C4=C(C=C(C=C4OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C46H40O23/c1-19(47)58-30-12-31(59-20(2)48)14-32(13-30)69-46-44(67-28(10)56)41(39-35(62-23(5)51)15-33(60-21(3)49)16-36(39)63-24(6)52)43(66-27(9)55)42(45(46)68-29(11)57)40-37(64-25(7)53)17-34(61-22(4)50)18-38(40)65-26(8)54/h12-18H,1-11H3 |
| InChI Key | IQQMMFUMRKGUOC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H40O23 |
| Molecular Weight | 960.80 g/mol |
| Exact Mass | 960.19603752 g/mol |
| Topological Polar Surface Area (TPSA) | 299.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 5.99 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of [3-Acetyloxy-5-[2,4,6-triacetyloxy-3,5-bis(2,4,6-triacetyloxyphenyl)phenoxy]phenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3-acetyloxy-5-246-triacetyloxy-35-bis246-triacetyloxyphenylphenoxyphenyl-acetate.jpg "2D Structure of [3-Acetyloxy-5-[2,4,6-triacetyloxy-3,5-bis(2,4,6-triacetyloxyphenyl)phenoxy]phenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | - | 0.7563 | 75.63% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9107 | 91.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9238 | 92.38% |
| OATP1B3 inhibitior | + | 0.8714 | 87.14% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9418 | 94.18% |
| P-glycoprotein inhibitior | + | 0.8612 | 86.12% |
| P-glycoprotein substrate | - | 0.9513 | 95.13% |
| CYP3A4 substrate | - | 0.5674 | 56.74% |
| 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 | - | 0.7344 | 73.44% |
| 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 | - | 0.8269 | 82.69% |
| Skin irritation | - | 0.8834 | 88.34% |
| Skin corrosion | - | 0.9799 | 97.99% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8218 | 82.18% |
| Micronuclear | + | 0.6007 | 60.07% |
| Hepatotoxicity | + | 0.6660 | 66.60% |
| skin sensitisation | - | 0.9298 | 92.98% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.5497 | 54.97% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.8073 | 80.73% |
| Acute Oral Toxicity (c) | III | 0.7402 | 74.02% |
| Estrogen receptor binding | + | 0.8347 | 83.47% |
| Androgen receptor binding | + | 0.6516 | 65.16% |
| Thyroid receptor binding | + | 0.5786 | 57.86% |
| Glucocorticoid receptor binding | + | 0.8014 | 80.14% |
| Aromatase binding | + | 0.5629 | 56.29% |
| PPAR gamma | + | 0.6316 | 63.16% |
| Honey bee toxicity | - | 0.6975 | 69.75% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5096 | 50.96% |
| 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 | 92.65% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.41% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.05% | 99.17% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 87.79% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.06% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.35% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.77% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.38% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.24% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.13% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101938429 |
| LOTUS | LTS0094121 |
| wikiData | Q105118539 |