[4-Acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] 3-acetyloxybutanoate
| Internal ID | 16d00cd1-df25-40fc-a39a-369616b07f5d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | [4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] 3-acetyloxybutanoate |
| SMILES (Canonical) | CC(CC(=O)OC1=C(C(=C(C(=C1O)C2=CC=C(C=C2)O)OC(=O)C)O)C3=CC=C(C=C3)O)OC(=O)C |
| SMILES (Isomeric) | CC(CC(=O)OC1=C(C(=C(C(=C1O)C2=CC=C(C=C2)O)OC(=O)C)O)C3=CC=C(C=C3)O)OC(=O)C |
| InChI | InChI=1S/C26H24O10/c1-13(34-14(2)27)12-20(31)36-26-22(17-6-10-19(30)11-7-17)23(32)25(35-15(3)28)21(24(26)33)16-4-8-18(29)9-5-16/h4-11,13,29-30,32-33H,12H2,1-3H3 |
| InChI Key | BVCXJLUZOSLAAL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H24O10 |
| Molecular Weight | 496.50 g/mol |
| Exact Mass | 496.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.02 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [4-Acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] 3-acetyloxybutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/4-acetyloxy-25-dihydroxy-36-bis4-hydroxyphenylphenyl-3-acetyloxybutanoate.jpg "2D Structure of [4-Acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] 3-acetyloxybutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9670 | 96.70% |
| Caco-2 | - | 0.7811 | 78.11% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8890 | 88.90% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8417 | 84.17% |
| OATP1B3 inhibitior | - | 0.4076 | 40.76% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9735 | 97.35% |
| P-glycoprotein inhibitior | + | 0.8058 | 80.58% |
| P-glycoprotein substrate | - | 0.8333 | 83.33% |
| CYP3A4 substrate | + | 0.5268 | 52.68% |
| CYP2C9 substrate | - | 0.6092 | 60.92% |
| CYP2D6 substrate | - | 0.8168 | 81.68% |
| CYP3A4 inhibition | - | 0.9140 | 91.40% |
| CYP2C9 inhibition | - | 0.5647 | 56.47% |
| CYP2C19 inhibition | - | 0.7422 | 74.22% |
| CYP2D6 inhibition | - | 0.8574 | 85.74% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.6464 | 64.64% |
| CYP inhibitory promiscuity | - | 0.7304 | 73.04% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7677 | 76.77% |
| Carcinogenicity (trinary) | Non-required | 0.6225 | 62.25% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.8037 | 80.37% |
| Skin irritation | - | 0.9097 | 90.97% |
| Skin corrosion | - | 0.9731 | 97.31% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5364 | 53.64% |
| Micronuclear | + | 0.5742 | 57.42% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8683 | 86.83% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6278 | 62.78% |
| Acute Oral Toxicity (c) | III | 0.6550 | 65.50% |
| Estrogen receptor binding | + | 0.8271 | 82.71% |
| Androgen receptor binding | + | 0.8508 | 85.08% |
| Thyroid receptor binding | - | 0.4943 | 49.43% |
| Glucocorticoid receptor binding | + | 0.7518 | 75.18% |
| Aromatase binding | - | 0.5747 | 57.47% |
| PPAR gamma | + | 0.5773 | 57.73% |
| Honey bee toxicity | - | 0.8531 | 85.31% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5605 | 56.05% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.50% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.12% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.82% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.13% | 91.11% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 90.08% | 95.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.32% | 99.17% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.62% | 83.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.27% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.70% | 97.21% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.78% | 93.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.14% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.03% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.89% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.79% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.39% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.55% | 94.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.00% | 98.35% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 56680898 |
| LOTUS | LTS0179861 |
| wikiData | Q104086348 |