(2S,3R)-3-Ethoxy-2,3-bis(3-methoxy-4-hydroxyphenyl)propane-1-ol
| Internal ID | d447117a-7fa6-4047-bbb6-f9ff87ee834b |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 4-[(1R,2S)-1-ethoxy-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-2-methoxyphenol |
| SMILES (Canonical) | CCOC(C1=CC(=C(C=C1)O)OC)C(CO)C2=CC(=C(C=C2)O)OC |
| SMILES (Isomeric) | CCO[C@@H](C1=CC(=C(C=C1)O)OC)[C@H](CO)C2=CC(=C(C=C2)O)OC |
| InChI | InChI=1S/C19H24O6/c1-4-25-19(13-6-8-16(22)18(10-13)24-3)14(11-20)12-5-7-15(21)17(9-12)23-2/h5-10,14,19-22H,4,11H2,1-3H3/t14-,19+/m1/s1 |
| InChI Key | TWNHRYYCHRBTKZ-KUHUBIRLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24O6 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 88.40 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9775 | 97.75% |
| Caco-2 | + | 0.5910 | 59.10% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8683 | 86.83% |
| OATP2B1 inhibitior | - | 0.8459 | 84.59% |
| OATP1B1 inhibitior | + | 0.8398 | 83.98% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.4761 | 47.61% |
| P-glycoprotein inhibitior | - | 0.4689 | 46.89% |
| P-glycoprotein substrate | - | 0.7888 | 78.88% |
| CYP3A4 substrate | - | 0.6145 | 61.45% |
| CYP2C9 substrate | - | 0.7622 | 76.22% |
| CYP2D6 substrate | - | 0.6769 | 67.69% |
| CYP3A4 inhibition | - | 0.7390 | 73.90% |
| CYP2C9 inhibition | - | 0.7056 | 70.56% |
| CYP2C19 inhibition | - | 0.5496 | 54.96% |
| CYP2D6 inhibition | - | 0.9193 | 91.93% |
| CYP1A2 inhibition | + | 0.5368 | 53.68% |
| CYP2C8 inhibition | - | 0.7104 | 71.04% |
| CYP inhibitory promiscuity | + | 0.5882 | 58.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7550 | 75.50% |
| Carcinogenicity (trinary) | Non-required | 0.6924 | 69.24% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.7568 | 75.68% |
| Skin irritation | - | 0.8701 | 87.01% |
| Skin corrosion | - | 0.9713 | 97.13% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4121 | 41.21% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.6155 | 61.55% |
| skin sensitisation | - | 0.7601 | 76.01% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7240 | 72.40% |
| Acute Oral Toxicity (c) | III | 0.6960 | 69.60% |
| Estrogen receptor binding | + | 0.7178 | 71.78% |
| Androgen receptor binding | + | 0.5905 | 59.05% |
| Thyroid receptor binding | + | 0.8150 | 81.50% |
| Glucocorticoid receptor binding | + | 0.7695 | 76.95% |
| Aromatase binding | - | 0.5718 | 57.18% |
| PPAR gamma | + | 0.5496 | 54.96% |
| Honey bee toxicity | - | 0.9130 | 91.30% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5849 | 58.49% |
| Fish aquatic toxicity | + | 0.9372 | 93.72% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.77% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.73% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.00% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.38% | 89.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.01% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.96% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.36% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.58% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.21% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.60% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.23% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.19% | 90.20% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.07% | 94.00% |
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