3-(4-(2-(4-(2-Hydroxy-3-methoxypropoxy)phenyl)propan-2-yl)phenoxy)propane-1,2-diol
| Internal ID | ce37ad46-8b48-49c7-a154-a29ee7c95141 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | 3-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O6/c1-22(2,16-4-8-20(9-5-16)27-14-18(24)12-23)17-6-10-21(11-7-17)28-15-19(25)13-26-3/h4-11,18-19,23-25H,12-15H2,1-3H3 |
| InChI Key | GCLSCNOGXASPBH-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 88.40 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.13 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| CHEMBL1773149 |
| SCHEMBL13513166 |
| Q27136762 |
| 3-(4-(2-(4-(2-hydroxy-3-methoxypropoxy)phenyl)propan-2-yl)phenoxy)propane-1,2-diol |
| 3-[4-[1-[4-(2-hydroxy-3-methoxypropoxy)phenyl]-1-methylethyl]phenoxy]-1,2-propanediol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9651 | 96.51% |
| Caco-2 | - | 0.6116 | 61.16% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7481 | 74.81% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.9447 | 94.47% |
| OATP1B3 inhibitior | + | 0.9185 | 91.85% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8856 | 88.56% |
| P-glycoprotein inhibitior | + | 0.6994 | 69.94% |
| P-glycoprotein substrate | - | 0.7590 | 75.90% |
| CYP3A4 substrate | - | 0.5060 | 50.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7030 | 70.30% |
| CYP3A4 inhibition | - | 0.7428 | 74.28% |
| CYP2C9 inhibition | - | 0.8682 | 86.82% |
| CYP2C19 inhibition | - | 0.7722 | 77.22% |
| CYP2D6 inhibition | - | 0.9290 | 92.90% |
| CYP1A2 inhibition | - | 0.7214 | 72.14% |
| CYP2C8 inhibition | - | 0.8926 | 89.26% |
| CYP inhibitory promiscuity | - | 0.9544 | 95.44% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6130 | 61.30% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.6674 | 66.74% |
| Skin irritation | - | 0.8812 | 88.12% |
| Skin corrosion | - | 0.9721 | 97.21% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7217 | 72.17% |
| Micronuclear | - | 0.7126 | 71.26% |
| Hepatotoxicity | - | 0.7446 | 74.46% |
| skin sensitisation | - | 0.6437 | 64.37% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7361 | 73.61% |
| Acute Oral Toxicity (c) | III | 0.7263 | 72.63% |
| Estrogen receptor binding | + | 0.8132 | 81.32% |
| Androgen receptor binding | + | 0.7604 | 76.04% |
| Thyroid receptor binding | + | 0.7773 | 77.73% |
| Glucocorticoid receptor binding | + | 0.6762 | 67.62% |
| Aromatase binding | + | 0.7541 | 75.41% |
| PPAR gamma | + | 0.7108 | 71.08% |
| Honey bee toxicity | - | 0.9388 | 93.88% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.6902 | 69.02% |
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 | 98.06% | 92.51% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.49% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.85% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.44% | 93.31% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 89.26% | 94.97% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.19% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.98% | 90.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.59% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.51% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.42% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.27% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.17% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.97% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.32% | 93.65% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.32% | 97.29% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.43% | 94.62% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.46% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.17% | 94.73% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.13% | 87.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 52937575 |
| LOTUS | LTS0245276 |
| wikiData | Q27136762 |