5'-Hydroxy-2'-methoxy-3,4-methylenedioxyfurano[2'',3'':4',3']chalcone
| Internal ID | 026231fd-cb37-4eb0-8516-639baa40dc02 |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > Furanochalcones |
| IUPAC Name | (E)-3-(1,3-benzodioxol-5-yl)-1-(7-hydroxy-4-methoxy-1-benzofuran-5-yl)prop-2-en-1-one |
| SMILES (Canonical) | COC1=C2C=COC2=C(C=C1C(=O)C=CC3=CC4=C(C=C3)OCO4)O |
| SMILES (Isomeric) | COC1=C2C=COC2=C(C=C1C(=O)/C=C/C3=CC4=C(C=C3)OCO4)O |
| InChI | InChI=1S/C19H14O6/c1-22-18-12-6-7-23-19(12)15(21)9-13(18)14(20)4-2-11-3-5-16-17(8-11)25-10-24-16/h2-9,21H,10H2,1H3/b4-2+ |
| InChI Key | YNUGACKHHNAYKR-DUXPYHPUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H14O6 |
| Molecular Weight | 338.30 g/mol |
| Exact Mass | 338.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 78.10 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.77 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 5'-Hydroxy-2'-methoxy-3,4-methylenedioxyfurano(2'',3'':4',3')chalcone |
| RefChem:100814 |
| (E)-3-(1,3-benzodioxol-5-yl)-1-(7-hydroxy-4-methoxy-1-benzofuran-5-yl)prop-2-en-1-one |
| 61755-70-2 |
| LMPK12120141 |
![2D Structure of 5'-Hydroxy-2'-methoxy-3,4-methylenedioxyfurano[2'',3'':4',3']chalcone](https://plantaedb.com/storage/docs/compounds/2023/11/5-hydroxy-2-methoxy-34-methylenedioxyfurano2343chalcone.jpg "2D Structure of 5'-Hydroxy-2'-methoxy-3,4-methylenedioxyfurano[2'',3'':4',3']chalcone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.5914 | 59.14% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7454 | 74.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9260 | 92.60% |
| OATP1B3 inhibitior | + | 0.9775 | 97.75% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.6863 | 68.63% |
| P-glycoprotein inhibitior | + | 0.7213 | 72.13% |
| P-glycoprotein substrate | - | 0.8658 | 86.58% |
| CYP3A4 substrate | + | 0.5102 | 51.02% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.8328 | 83.28% |
| CYP3A4 inhibition | + | 0.8524 | 85.24% |
| CYP2C9 inhibition | + | 0.8779 | 87.79% |
| CYP2C19 inhibition | + | 0.8744 | 87.44% |
| CYP2D6 inhibition | + | 0.8264 | 82.64% |
| CYP1A2 inhibition | - | 0.6096 | 60.96% |
| CYP2C8 inhibition | + | 0.5867 | 58.67% |
| CYP inhibitory promiscuity | + | 0.8627 | 86.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.4258 | 42.58% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | - | 0.9101 | 91.01% |
| Skin irritation | - | 0.6534 | 65.34% |
| Skin corrosion | - | 0.9634 | 96.34% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5339 | 53.39% |
| Micronuclear | + | 0.8574 | 85.74% |
| Hepatotoxicity | - | 0.5678 | 56.78% |
| skin sensitisation | - | 0.5614 | 56.14% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7723 | 77.23% |
| Acute Oral Toxicity (c) | III | 0.4993 | 49.93% |
| Estrogen receptor binding | + | 0.9332 | 93.32% |
| Androgen receptor binding | + | 0.8862 | 88.62% |
| Thyroid receptor binding | + | 0.5342 | 53.42% |
| Glucocorticoid receptor binding | + | 0.8987 | 89.87% |
| Aromatase binding | + | 0.7706 | 77.06% |
| PPAR gamma | + | 0.9098 | 90.98% |
| Honey bee toxicity | - | 0.8520 | 85.20% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7655 | 76.55% |
| Fish aquatic toxicity | + | 0.9749 | 97.49% |
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 | 99.54% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.59% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.16% | 91.49% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.06% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.62% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.21% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.88% | 94.80% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.10% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.75% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.54% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.39% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.59% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.53% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.26% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.34% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.23% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.91% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 42607553 |
| LOTUS | LTS0122025 |
| wikiData | Q76534936 |