(1,1'-Biphenyl)-2,2',4,4',6,6'-hexol
| Internal ID | 97435bca-a495-435e-9061-b8a53385306a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Biphenols |
| IUPAC Name | 2-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H10O6/c13-5-1-7(15)11(8(16)2-5)12-9(17)3-6(14)4-10(12)18/h1-4,13-18H |
| InChI Key | PHDPNHJFOMABOA-UHFFFAOYSA-N |
| Popularity | 17 references in papers |
| Molecular Formula | C12H10O6 |
| Molecular Weight | 250.20 g/mol |
| Exact Mass | 250.04773803 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.59 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 1 |
| 4371-20-4 |
| 2,2'-Biphloroglucinol |
| S9H4QFX4ME |
| SCHEMBL321298 |
| DTXSID701030413 |
| 2,2',4,4',6,6'-Biphenylhexol |
| [1,1'-Biphenyl]-2,2',4,4',6,6'-hexol |
| Q5275459 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9728 | 97.28% |
| Caco-2 | - | 0.6992 | 69.92% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8414 | 84.14% |
| OATP2B1 inhibitior | - | 0.6941 | 69.41% |
| OATP1B1 inhibitior | + | 0.9461 | 94.61% |
| OATP1B3 inhibitior | + | 0.8240 | 82.40% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6397 | 63.97% |
| P-glycoprotein inhibitior | - | 0.9473 | 94.73% |
| P-glycoprotein substrate | - | 0.9944 | 99.44% |
| CYP3A4 substrate | - | 0.8112 | 81.12% |
| CYP2C9 substrate | - | 0.7795 | 77.95% |
| CYP2D6 substrate | + | 0.3712 | 37.12% |
| CYP3A4 inhibition | - | 0.5359 | 53.59% |
| CYP2C9 inhibition | + | 0.8934 | 89.34% |
| CYP2C19 inhibition | + | 0.8480 | 84.80% |
| CYP2D6 inhibition | - | 0.9351 | 93.51% |
| CYP1A2 inhibition | + | 0.8699 | 86.99% |
| CYP2C8 inhibition | - | 0.8688 | 86.88% |
| CYP inhibitory promiscuity | + | 0.8669 | 86.69% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7045 | 70.45% |
| Carcinogenicity (trinary) | Non-required | 0.6707 | 67.07% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | + | 0.9923 | 99.23% |
| Skin irritation | + | 0.6140 | 61.40% |
| Skin corrosion | - | 0.8165 | 81.65% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7011 | 70.11% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6427 | 64.27% |
| skin sensitisation | + | 0.6230 | 62.30% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5668 | 56.68% |
| Acute Oral Toxicity (c) | III | 0.7831 | 78.31% |
| Estrogen receptor binding | + | 0.6946 | 69.46% |
| Androgen receptor binding | + | 0.5397 | 53.97% |
| Thyroid receptor binding | + | 0.7228 | 72.28% |
| Glucocorticoid receptor binding | + | 0.7234 | 72.34% |
| Aromatase binding | + | 0.6977 | 69.77% |
| PPAR gamma | + | 0.8598 | 85.98% |
| Honey bee toxicity | - | 0.9482 | 94.82% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9752 | 97.52% |
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 | 95.49% | 91.11% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 90.29% | 96.12% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.84% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 86.55% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.13% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 433697 |
| LOTUS | LTS0037235 |
| wikiData | Q5275459 |