(2R,3R)-3-[3-Methoxy-4-[2-methoxy-4-(3-hydroxy-1-propenyl)phenoxy]phenyl]propane-1,2,3-triol
| Internal ID | dc3f10fd-a7e8-49da-b534-bbba32cc63e2 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | (1R,2R)-1-[4-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]-3-methoxyphenyl]propane-1,2,3-triol |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C=CCO)OC2=C(C=C(C=C2)C(C(CO)O)O)OC |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)/C=C/CO)OC2=C(C=C(C=C2)[C@H]([C@@H](CO)O)O)OC |
| InChI | InChI=1S/C20H24O7/c1-25-18-10-13(4-3-9-21)5-7-16(18)27-17-8-6-14(11-19(17)26-2)20(24)15(23)12-22/h3-8,10-11,15,20-24H,9,12H2,1-2H3/b4-3+/t15-,20-/m1/s1 |
| InChI Key | KMJDIASDMFXRSG-RMDCCSFISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O7 |
| Molecular Weight | 376.40 g/mol |
| Exact Mass | 376.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.89 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (2R,3R)-3-[3-Methoxy-4-[2-methoxy-4-(3-hydroxy-1-propenyl)phenoxy]phenyl]propane-1,2,3-triol](https://plantaedb.com/storage/docs/compounds/2023/07/2r3r-3-3-methoxy-4-2-methoxy-4-3-hydroxy-1-propenylphenoxyphenylpropane-123-triol.jpg "2D Structure of (2R,3R)-3-[3-Methoxy-4-[2-methoxy-4-(3-hydroxy-1-propenyl)phenoxy]phenyl]propane-1,2,3-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9153 | 91.53% |
| Caco-2 | - | 0.5728 | 57.28% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6473 | 64.73% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.8757 | 87.57% |
| OATP1B3 inhibitior | + | 0.9698 | 96.98% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8338 | 83.38% |
| BSEP inhibitior | + | 0.7956 | 79.56% |
| P-glycoprotein inhibitior | - | 0.4696 | 46.96% |
| P-glycoprotein substrate | - | 0.7659 | 76.59% |
| CYP3A4 substrate | - | 0.5431 | 54.31% |
| CYP2C9 substrate | - | 0.5979 | 59.79% |
| CYP2D6 substrate | - | 0.7290 | 72.90% |
| CYP3A4 inhibition | - | 0.7166 | 71.66% |
| CYP2C9 inhibition | - | 0.8848 | 88.48% |
| CYP2C19 inhibition | - | 0.8212 | 82.12% |
| CYP2D6 inhibition | - | 0.8763 | 87.63% |
| CYP1A2 inhibition | + | 0.7171 | 71.71% |
| CYP2C8 inhibition | - | 0.7068 | 70.68% |
| CYP inhibitory promiscuity | - | 0.7536 | 75.36% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7469 | 74.69% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.8992 | 89.92% |
| Skin irritation | - | 0.8290 | 82.90% |
| Skin corrosion | - | 0.9353 | 93.53% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7301 | 73.01% |
| Micronuclear | - | 0.5541 | 55.41% |
| Hepatotoxicity | - | 0.6644 | 66.44% |
| skin sensitisation | - | 0.5591 | 55.91% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8207 | 82.07% |
| Acute Oral Toxicity (c) | III | 0.8277 | 82.77% |
| Estrogen receptor binding | + | 0.8435 | 84.35% |
| Androgen receptor binding | + | 0.6319 | 63.19% |
| Thyroid receptor binding | + | 0.7839 | 78.39% |
| Glucocorticoid receptor binding | + | 0.6900 | 69.00% |
| Aromatase binding | + | 0.6506 | 65.06% |
| PPAR gamma | + | 0.6687 | 66.87% |
| Honey bee toxicity | - | 0.9118 | 91.18% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8330 | 83.30% |
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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.24% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.48% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.70% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.20% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.38% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.01% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.36% | 90.20% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.24% | 89.62% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.11% | 90.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.74% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 85.38% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.59% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.67% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.96% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101225308 |
| NPASS | NPC177548 |
| LOTUS | LTS0259426 |
| wikiData | Q105142990 |