2,2'-Methylenedi(benzene-1,4-diol)
| Internal ID | aaf23e34-8de2-4749-b5af-095d4c72f34f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | 2-[(2,5-dihydroxyphenyl)methyl]benzene-1,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H12O4/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,14-17H,5H2 |
| InChI Key | DQNNQZZUNZBFCF-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H12O4 |
| Molecular Weight | 232.23 g/mol |
| Exact Mass | 232.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| 2-[(2,5-dihydroxyphenyl)methyl]benzene-1,4-diol |
| 2,2'-Methylenedi(benzene-1,4-diol) |
| 2,2/'-Methylenebis(1,4-benzenediol) |
| SCHEMBL50932 |
| DTXSID00578335 |
| 2.5.2'.5'-Tetraoxydiphenylmethan |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9638 | 96.38% |
| Caco-2 | - | 0.6419 | 64.19% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.9153 | 91.53% |
| OATP2B1 inhibitior | - | 0.5634 | 56.34% |
| OATP1B1 inhibitior | + | 0.9241 | 92.41% |
| OATP1B3 inhibitior | + | 0.8635 | 86.35% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7412 | 74.12% |
| P-glycoprotein inhibitior | - | 0.9687 | 96.87% |
| P-glycoprotein substrate | - | 0.9751 | 97.51% |
| CYP3A4 substrate | - | 0.7781 | 77.81% |
| CYP2C9 substrate | - | 0.8036 | 80.36% |
| CYP2D6 substrate | + | 0.4561 | 45.61% |
| CYP3A4 inhibition | - | 0.6754 | 67.54% |
| CYP2C9 inhibition | + | 0.8061 | 80.61% |
| CYP2C19 inhibition | + | 0.8699 | 86.99% |
| CYP2D6 inhibition | - | 0.8764 | 87.64% |
| CYP1A2 inhibition | + | 0.6224 | 62.24% |
| CYP2C8 inhibition | - | 0.7102 | 71.02% |
| CYP inhibitory promiscuity | + | 0.7353 | 73.53% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6347 | 63.47% |
| Carcinogenicity (trinary) | Non-required | 0.6152 | 61.52% |
| Eye corrosion | - | 0.9552 | 95.52% |
| Eye irritation | + | 0.9875 | 98.75% |
| Skin irritation | + | 0.4898 | 48.98% |
| Skin corrosion | - | 0.9559 | 95.59% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6672 | 66.72% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.6563 | 65.63% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.4949 | 49.49% |
| Acute Oral Toxicity (c) | III | 0.8261 | 82.61% |
| Estrogen receptor binding | + | 0.7320 | 73.20% |
| Androgen receptor binding | + | 0.7776 | 77.76% |
| Thyroid receptor binding | + | 0.6921 | 69.21% |
| Glucocorticoid receptor binding | + | 0.8366 | 83.66% |
| Aromatase binding | + | 0.8441 | 84.41% |
| PPAR gamma | + | 0.8607 | 86.07% |
| Honey bee toxicity | - | 0.9128 | 91.28% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9814 | 98.14% |
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 | 97.63% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.55% | 99.15% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 86.46% | 98.35% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.90% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 83.70% | 90.71% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.24% | 83.57% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.69% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.46% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15789558 |
| LOTUS | LTS0050071 |
| wikiData | Q82468549 |