Bisphenol A bis(2,3-dihydroxypropyl) ether
| Internal ID | 576f1f2f-d7ce-4439-a0aa-f351b68fab6e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | 3-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol |
| SMILES (Canonical) | CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CO)O |
| SMILES (Isomeric) | CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CO)O |
| InChI | InChI=1S/C21H28O6/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,22-25H,11-14H2,1-2H3 |
| InChI Key | NISVZEWKUNUGQQ-UHFFFAOYSA-N |
| Popularity | 17 references in papers |
| Molecular Formula | C21H28O6 |
| Molecular Weight | 376.40 g/mol |
| Exact Mass | 376.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.48 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| 2,2-bis(4-(2,3-dihydroxypropoxy)phenyl)propane |
| 2-bis-DPP cpd |
| RefChem:569541 |
| 5581-32-8 |
| Bisphenol A bis(2,3-dihydroxypropyl) ether |
| 1,2-Propanediol, 3,3'-[(1-methylethylidene)bis(4,1-phenyleneoxy)]bis- |
| 3,3'-((Propane-2,2-diylbis(4,1-phenylene))bis(oxy))bis(propane-1,2-diol) |
| 3-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol |
| MFCD01862948 |
| 3,3'-((1-Methylethylidene)bis(4,1-phenyleneoxy))bispropane-1,2-diol |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9682 | 96.82% |
| Caco-2 | - | 0.7417 | 74.17% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8451 | 84.51% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.9528 | 95.28% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7138 | 71.38% |
| P-glycoprotein inhibitior | + | 0.6423 | 64.23% |
| P-glycoprotein substrate | - | 0.8402 | 84.02% |
| CYP3A4 substrate | - | 0.5768 | 57.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6938 | 69.38% |
| CYP3A4 inhibition | - | 0.9022 | 90.22% |
| CYP2C9 inhibition | - | 0.8948 | 89.48% |
| CYP2C19 inhibition | - | 0.7993 | 79.93% |
| CYP2D6 inhibition | - | 0.9423 | 94.23% |
| CYP1A2 inhibition | - | 0.6267 | 62.67% |
| CYP2C8 inhibition | - | 0.9497 | 94.97% |
| CYP inhibitory promiscuity | - | 0.8753 | 87.53% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6099 | 60.99% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.4807 | 48.07% |
| Skin irritation | - | 0.8687 | 86.87% |
| Skin corrosion | - | 0.9687 | 96.87% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7715 | 77.15% |
| Micronuclear | - | 0.6367 | 63.67% |
| Hepatotoxicity | - | 0.7696 | 76.96% |
| skin sensitisation | - | 0.5852 | 58.52% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7564 | 75.64% |
| Acute Oral Toxicity (c) | III | 0.7766 | 77.66% |
| Estrogen receptor binding | + | 0.7793 | 77.93% |
| Androgen receptor binding | + | 0.7382 | 73.82% |
| Thyroid receptor binding | + | 0.7406 | 74.06% |
| Glucocorticoid receptor binding | + | 0.6018 | 60.18% |
| Aromatase binding | + | 0.7798 | 77.98% |
| PPAR gamma | + | 0.8227 | 82.27% |
| Honey bee toxicity | - | 0.9487 | 94.87% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.7632 | 76.32% |
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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 98.72% | 92.51% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.76% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.42% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.14% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.59% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.27% | 86.92% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.20% | 93.31% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.07% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.60% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.71% | 86.33% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 85.98% | 94.97% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.30% | 97.29% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.60% | 93.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.32% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.23% | 94.62% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.05% | 92.68% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.52% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.59% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.47% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.32% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 110678 |
| LOTUS | LTS0227840 |
| wikiData | Q10860355 |