2'-Hydroxy-5',6'-dimethoxy-3,4-methylenedioxyfurano[2'',3'':4',3'] dihydrochalcone
| Internal ID | c6ab7f5b-c1c3-4606-8af5-eb2c06999532 |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxy-dihydrochalcones |
| IUPAC Name | 3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-6,7-dimethoxy-1-benzofuran-5-yl)propan-1-one |
| SMILES (Canonical) | COC1=C(C(=C2C=COC2=C1OC)O)C(=O)CCC3=CC4=C(C=C3)OCO4 |
| SMILES (Isomeric) | COC1=C(C(=C2C=COC2=C1OC)O)C(=O)CCC3=CC4=C(C=C3)OCO4 |
| InChI | InChI=1S/C20H18O7/c1-23-19-16(17(22)12-7-8-25-18(12)20(19)24-2)13(21)5-3-11-4-6-14-15(9-11)27-10-26-14/h4,6-9,22H,3,5,10H2,1-2H3 |
| InChI Key | VNTLKSDVRKGNNM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O7 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 87.40 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| C20H18O7 |
| LMPK12120561 |
![2D Structure of 2'-Hydroxy-5',6'-dimethoxy-3,4-methylenedioxyfurano[2'',3'':4',3'] dihydrochalcone](https://plantaedb.com/storage/docs/compounds/2023/11/2-hydroxy-56-dimethoxy-34-methylenedioxyfurano2343-dihydrochalcone.jpg "2D Structure of 2'-Hydroxy-5',6'-dimethoxy-3,4-methylenedioxyfurano[2'',3'':4',3'] dihydrochalcone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9539 | 95.39% |
| Caco-2 | + | 0.6937 | 69.37% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8447 | 84.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8750 | 87.50% |
| OATP1B3 inhibitior | + | 0.9168 | 91.68% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7962 | 79.62% |
| P-glycoprotein inhibitior | + | 0.7156 | 71.56% |
| P-glycoprotein substrate | - | 0.7460 | 74.60% |
| CYP3A4 substrate | + | 0.5470 | 54.70% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8113 | 81.13% |
| CYP3A4 inhibition | + | 0.7128 | 71.28% |
| CYP2C9 inhibition | + | 0.8425 | 84.25% |
| CYP2C19 inhibition | + | 0.8188 | 81.88% |
| CYP2D6 inhibition | + | 0.5427 | 54.27% |
| CYP1A2 inhibition | - | 0.5484 | 54.84% |
| CYP2C8 inhibition | + | 0.6077 | 60.77% |
| CYP inhibitory promiscuity | + | 0.7704 | 77.04% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4718 | 47.18% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.8883 | 88.83% |
| Skin irritation | - | 0.8031 | 80.31% |
| Skin corrosion | - | 0.9582 | 95.82% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3980 | 39.80% |
| Micronuclear | + | 0.5051 | 50.51% |
| Hepatotoxicity | - | 0.5341 | 53.41% |
| skin sensitisation | - | 0.7862 | 78.62% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.9411 | 94.11% |
| Acute Oral Toxicity (c) | III | 0.4739 | 47.39% |
| Estrogen receptor binding | + | 0.9537 | 95.37% |
| Androgen receptor binding | + | 0.7439 | 74.39% |
| Thyroid receptor binding | + | 0.5758 | 57.58% |
| Glucocorticoid receptor binding | + | 0.8612 | 86.12% |
| Aromatase binding | + | 0.5607 | 56.07% |
| PPAR gamma | + | 0.8537 | 85.37% |
| Honey bee toxicity | - | 0.9045 | 90.45% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6955 | 69.55% |
| Fish aquatic toxicity | + | 0.8531 | 85.31% |
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 | 99.07% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.00% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.98% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.15% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.95% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.79% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.38% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.28% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.54% | 94.80% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.32% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.29% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.44% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.22% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.51% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.17% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.53% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.16% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.81% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 42607717 |
| LOTUS | LTS0049483 |
| wikiData | Q105289913 |