4-[4,5-Dihydroxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]-5-[2-(3-methoxyphenyl)ethyl]benzene-1,2-diol
| Internal ID | bac4e4eb-375b-45a9-ac98-f5489ee714e7 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Biphenols |
| IUPAC Name | 4-[4,5-dihydroxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]-5-[2-(3-methoxyphenyl)ethyl]benzene-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H30O6/c1-35-23-7-3-5-19(13-23)9-11-21-15-27(31)29(33)17-25(21)26-18-30(34)28(32)16-22(26)12-10-20-6-4-8-24(14-20)36-2/h3-8,13-18,31-34H,9-12H2,1-2H3 |
| InChI Key | DFNRGDWSCQIZKO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H30O6 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.76 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 4-[4,5-Dihydroxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]-5-[2-(3-methoxyphenyl)ethyl]benzene-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/4-45-dihydroxy-2-2-3-methoxyphenylethylphenyl-5-2-3-methoxyphenylethylbenzene-12-diol.jpg "2D Structure of 4-[4,5-Dihydroxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]-5-[2-(3-methoxyphenyl)ethyl]benzene-1,2-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9196 | 91.96% |
| Caco-2 | - | 0.7788 | 77.88% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9304 | 93.04% |
| OATP2B1 inhibitior | - | 0.7147 | 71.47% |
| OATP1B1 inhibitior | + | 0.9100 | 91.00% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9367 | 93.67% |
| P-glycoprotein inhibitior | + | 0.9399 | 93.99% |
| P-glycoprotein substrate | - | 0.5366 | 53.66% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6092 | 60.92% |
| CYP2D6 substrate | + | 0.4495 | 44.95% |
| CYP3A4 inhibition | - | 0.8011 | 80.11% |
| CYP2C9 inhibition | + | 0.7144 | 71.44% |
| CYP2C19 inhibition | + | 0.8083 | 80.83% |
| CYP2D6 inhibition | - | 0.8089 | 80.89% |
| CYP1A2 inhibition | + | 0.7408 | 74.08% |
| CYP2C8 inhibition | + | 0.5785 | 57.85% |
| CYP inhibitory promiscuity | + | 0.7046 | 70.46% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7343 | 73.43% |
| Carcinogenicity (trinary) | Non-required | 0.5930 | 59.30% |
| Eye corrosion | - | 0.9692 | 96.92% |
| Eye irritation | - | 0.6972 | 69.72% |
| Skin irritation | - | 0.7539 | 75.39% |
| Skin corrosion | - | 0.8839 | 88.39% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9318 | 93.18% |
| Micronuclear | - | 0.5541 | 55.41% |
| Hepatotoxicity | - | 0.6932 | 69.32% |
| skin sensitisation | - | 0.8203 | 82.03% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5086 | 50.86% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7157 | 71.57% |
| Acute Oral Toxicity (c) | III | 0.7487 | 74.87% |
| Estrogen receptor binding | + | 0.8784 | 87.84% |
| Androgen receptor binding | + | 0.8412 | 84.12% |
| Thyroid receptor binding | + | 0.7095 | 70.95% |
| Glucocorticoid receptor binding | + | 0.7464 | 74.64% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6590 | 65.90% |
| Honey bee toxicity | - | 0.8445 | 84.45% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9510 | 95.10% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.98% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.54% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.01% | 93.99% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.99% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.50% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.74% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.51% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.44% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.44% | 95.93% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.05% | 93.31% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.42% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.90% | 99.17% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 85.34% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.68% | 86.92% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.51% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.29% | 90.00% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 83.21% | 95.55% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.23% | 96.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.24% | 90.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.08% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101006805 |
| LOTUS | LTS0185846 |
| wikiData | Q104978042 |