3-(4-Hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-h][1,4]benzodioxin-9-one
| Internal ID | 5f51201d-b281-43d3-b808-32053bcd5a99 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxanes > Phenylbenzodioxanes > Phenylbenzo-1,4-dioxanes |
| IUPAC Name | 3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-h][1,4]benzodioxin-9-one |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C2C(OC3=C4C(=CC(=C3O2)OC)OCC(=O)O4)CO)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C2C(OC3=C4C(=CC(=C3O2)OC)OCC(=O)O4)CO)O |
| InChI | InChI=1S/C19H18O9/c1-23-11-5-9(3-4-10(11)21)16-14(7-20)26-19-17(28-16)12(24-2)6-13-18(19)27-15(22)8-25-13/h3-6,14,16,20-21H,7-8H2,1-2H3 |
| InChI Key | KTJIYGPBBZZWRV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H18O9 |
| Molecular Weight | 390.30 g/mol |
| Exact Mass | 390.09508215 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.58 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-(4-Hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-h][1,4]benzodioxin-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/16bbbe40-7f63-11ee-96e8-83058bfbf899.jpg "2D Structure of 3-(4-Hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-h][1,4]benzodioxin-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8910 | 89.10% |
| Caco-2 | + | 0.6259 | 62.59% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7871 | 78.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9111 | 91.11% |
| OATP1B3 inhibitior | + | 0.8573 | 85.73% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6495 | 64.95% |
| P-glycoprotein inhibitior | + | 0.6323 | 63.23% |
| P-glycoprotein substrate | - | 0.8334 | 83.34% |
| CYP3A4 substrate | + | 0.5499 | 54.99% |
| CYP2C9 substrate | - | 0.7982 | 79.82% |
| CYP2D6 substrate | - | 0.7458 | 74.58% |
| CYP3A4 inhibition | - | 0.8728 | 87.28% |
| CYP2C9 inhibition | - | 0.6060 | 60.60% |
| CYP2C19 inhibition | - | 0.7059 | 70.59% |
| CYP2D6 inhibition | - | 0.9227 | 92.27% |
| CYP1A2 inhibition | - | 0.9298 | 92.98% |
| CYP2C8 inhibition | - | 0.7461 | 74.61% |
| CYP inhibitory promiscuity | + | 0.5919 | 59.19% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6657 | 66.57% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.8666 | 86.66% |
| Skin irritation | - | 0.8540 | 85.40% |
| Skin corrosion | - | 0.9729 | 97.29% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6358 | 63.58% |
| Micronuclear | + | 0.7033 | 70.33% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8968 | 89.68% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.7118 | 71.18% |
| Estrogen receptor binding | + | 0.8828 | 88.28% |
| Androgen receptor binding | + | 0.6765 | 67.65% |
| Thyroid receptor binding | + | 0.5748 | 57.48% |
| Glucocorticoid receptor binding | + | 0.8535 | 85.35% |
| Aromatase binding | - | 0.5770 | 57.70% |
| PPAR gamma | + | 0.6043 | 60.43% |
| Honey bee toxicity | - | 0.7854 | 78.54% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.6927 | 69.27% |
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 | 99.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.47% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.78% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.69% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.68% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.90% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.12% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.75% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.68% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.96% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.33% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.25% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.07% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.37% | 99.23% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.80% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162995093 |
| LOTUS | LTS0047034 |
| wikiData | Q105145813 |