5-[2-(2,5-Dimethoxyphenyl)ethyl]-4,6-dimethylbenzene-1,3-diol
| Internal ID | e35606d6-6fe9-4678-a973-4639ddbb6738 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 5-[2-(2,5-dimethoxyphenyl)ethyl]-4,6-dimethylbenzene-1,3-diol |
| SMILES (Canonical) | CC1=C(C(=C(C=C1O)O)C)CCC2=C(C=CC(=C2)OC)OC |
| SMILES (Isomeric) | CC1=C(C(=C(C=C1O)O)C)CCC2=C(C=CC(=C2)OC)OC |
| InChI | InChI=1S/C18H22O4/c1-11-15(12(2)17(20)10-16(11)19)7-5-13-9-14(21-3)6-8-18(13)22-4/h6,8-10,19-20H,5,7H2,1-4H3 |
| InChI Key | FWCJDHPGNJPWJE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H22O4 |
| Molecular Weight | 302.40 g/mol |
| Exact Mass | 302.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.52 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 5-[2-(2,5-Dimethoxyphenyl)ethyl]-4,6-dimethylbenzene-1,3-diol](https://plantaedb.com/storage/docs/compounds/2023/07/5-2-25-dimethoxyphenylethyl-46-dimethylbenzene-13-diol.jpg "2D Structure of 5-[2-(2,5-Dimethoxyphenyl)ethyl]-4,6-dimethylbenzene-1,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9350 | 93.50% |
| Caco-2 | + | 0.9423 | 94.23% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8163 | 81.63% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.8927 | 89.27% |
| OATP1B3 inhibitior | + | 0.8845 | 88.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6698 | 66.98% |
| P-glycoprotein inhibitior | - | 0.7621 | 76.21% |
| P-glycoprotein substrate | - | 0.8276 | 82.76% |
| CYP3A4 substrate | - | 0.5339 | 53.39% |
| CYP2C9 substrate | - | 0.5890 | 58.90% |
| CYP2D6 substrate | + | 0.4683 | 46.83% |
| CYP3A4 inhibition | - | 0.5967 | 59.67% |
| CYP2C9 inhibition | + | 0.5543 | 55.43% |
| CYP2C19 inhibition | + | 0.8058 | 80.58% |
| CYP2D6 inhibition | - | 0.6880 | 68.80% |
| CYP1A2 inhibition | + | 0.6932 | 69.32% |
| CYP2C8 inhibition | + | 0.6086 | 60.86% |
| CYP inhibitory promiscuity | + | 0.8384 | 83.84% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7434 | 74.34% |
| Carcinogenicity (trinary) | Non-required | 0.7428 | 74.28% |
| Eye corrosion | - | 0.9779 | 97.79% |
| Eye irritation | + | 0.7740 | 77.40% |
| Skin irritation | - | 0.7422 | 74.22% |
| Skin corrosion | - | 0.8242 | 82.42% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8249 | 82.49% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5445 | 54.45% |
| skin sensitisation | - | 0.8442 | 84.42% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7942 | 79.42% |
| Acute Oral Toxicity (c) | III | 0.6922 | 69.22% |
| Estrogen receptor binding | + | 0.8017 | 80.17% |
| Androgen receptor binding | + | 0.5582 | 55.82% |
| Thyroid receptor binding | + | 0.6252 | 62.52% |
| Glucocorticoid receptor binding | + | 0.6164 | 61.64% |
| Aromatase binding | + | 0.5750 | 57.50% |
| PPAR gamma | + | 0.7621 | 76.21% |
| Honey bee toxicity | - | 0.9293 | 92.93% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9660 | 96.60% |
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 | 94.67% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.32% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.79% | 99.15% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.46% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.42% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.81% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.41% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.64% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.93% | 89.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.40% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.34% | 86.92% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.72% | 97.36% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.52% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.99% | 96.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.57% | 90.24% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 83.07% | 91.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.97% | 92.62% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.51% | 93.31% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.19% | 90.20% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.67% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.16% | 96.95% |
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