(1,1'-Biphenyl)-2,2'4,4',6,6'-hexol, hexaacetate
| Internal ID | 99c22e76-f76a-4222-b03a-023253613783 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | [3,5-diacetyloxy-4-(2,4,6-triacetyloxyphenyl)phenyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H22O12/c1-11(25)31-17-7-19(33-13(3)27)23(20(8-17)34-14(4)28)24-21(35-15(5)29)9-18(32-12(2)26)10-22(24)36-16(6)30/h7-10H,1-6H3 |
| InChI Key | JODOSPDJXVKRLN-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H22O12 |
| Molecular Weight | 502.40 g/mol |
| Exact Mass | 502.11112613 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.91 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| (1,1'-Biphenyl)-2,2'4,4',6,6'-hexol, hexaacetate |
| 57103-39-6 |
| DTXSID90205724 |
| [3,5-diacetyloxy-4-(2,4,6-triacetyloxyphenyl)phenyl] acetate |
| (3,5-diacetyloxy-4-(2,4,6-triacetyloxyphenyl)phenyl) acetate |
| RefChem:68033 |
| DTXCID20128215 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | - | 0.5174 | 51.74% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.9268 | 92.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9557 | 95.57% |
| OATP1B3 inhibitior | + | 0.9029 | 90.29% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9136 | 91.36% |
| P-glycoprotein inhibitior | + | 0.7290 | 72.90% |
| P-glycoprotein substrate | - | 0.9791 | 97.91% |
| CYP3A4 substrate | - | 0.6796 | 67.96% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8564 | 85.64% |
| CYP3A4 inhibition | - | 0.8602 | 86.02% |
| CYP2C9 inhibition | - | 0.7559 | 75.59% |
| CYP2C19 inhibition | - | 0.7190 | 71.90% |
| CYP2D6 inhibition | - | 0.9609 | 96.09% |
| CYP1A2 inhibition | + | 0.8516 | 85.16% |
| CYP2C8 inhibition | - | 0.9362 | 93.62% |
| CYP inhibitory promiscuity | + | 0.5728 | 57.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6758 | 67.58% |
| Carcinogenicity (trinary) | Non-required | 0.5775 | 57.75% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | + | 0.5299 | 52.99% |
| Skin irritation | - | 0.8973 | 89.73% |
| Skin corrosion | - | 0.9837 | 98.37% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3634 | 36.34% |
| Micronuclear | + | 0.5807 | 58.07% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.9598 | 95.98% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | - | 0.5386 | 53.86% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.7520 | 75.20% |
| Acute Oral Toxicity (c) | III | 0.7130 | 71.30% |
| Estrogen receptor binding | + | 0.8855 | 88.55% |
| Androgen receptor binding | + | 0.6157 | 61.57% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6495 | 64.95% |
| Aromatase binding | - | 0.6606 | 66.06% |
| PPAR gamma | + | 0.6715 | 67.15% |
| Honey bee toxicity | - | 0.8108 | 81.08% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6204 | 62.04% |
| 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 | 93.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.14% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.10% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.01% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.70% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.38% | 86.33% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 82.48% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.05% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.88% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.16% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3085119 |
| LOTUS | LTS0166421 |
| wikiData | Q83079366 |