3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-2H-furan-5-one
| Internal ID | 90dce09a-1acc-48a3-a392-841f2639daf2 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes |
| IUPAC Name | 3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-2H-furan-5-one |
| SMILES (Canonical) | COC1=C(C=C(C=C1)CC2=C(COC2=O)C(C3=CC4=C(C=C3)OCO4)O)OC |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)CC2=C(COC2=O)[C@@H](C3=CC4=C(C=C3)OCO4)O)OC |
| InChI | InChI=1S/C21H20O7/c1-24-16-5-3-12(8-18(16)25-2)7-14-15(10-26-21(14)23)20(22)13-4-6-17-19(9-13)28-11-27-17/h3-6,8-9,20,22H,7,10-11H2,1-2H3/t20-/m1/s1 |
| InChI Key | CYZBGDXPWCEWCM-HXUWFJFHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O7 |
| Molecular Weight | 384.40 g/mol |
| Exact Mass | 384.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 83.40 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.56 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/07/3-r-13-benzodioxol-5-ylhydroxymethyl-4-34-dimethoxyphenylmethyl-2h-furan-5-one.jpg "2D Structure of 3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9826 | 98.26% |
| Caco-2 | + | 0.6104 | 61.04% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8284 | 82.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9200 | 92.00% |
| OATP1B3 inhibitior | + | 0.9649 | 96.49% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8890 | 88.90% |
| P-glycoprotein inhibitior | + | 0.7948 | 79.48% |
| P-glycoprotein substrate | - | 0.7508 | 75.08% |
| CYP3A4 substrate | + | 0.5600 | 56.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8149 | 81.49% |
| CYP3A4 inhibition | + | 0.9336 | 93.36% |
| CYP2C9 inhibition | + | 0.7498 | 74.98% |
| CYP2C19 inhibition | + | 0.8901 | 89.01% |
| CYP2D6 inhibition | - | 0.5894 | 58.94% |
| CYP1A2 inhibition | - | 0.5988 | 59.88% |
| CYP2C8 inhibition | - | 0.7322 | 73.22% |
| CYP inhibitory promiscuity | + | 0.8844 | 88.44% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5372 | 53.72% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9185 | 91.85% |
| Skin irritation | - | 0.7906 | 79.06% |
| Skin corrosion | - | 0.9589 | 95.89% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7275 | 72.75% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.6471 | 64.71% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6364 | 63.64% |
| Acute Oral Toxicity (c) | III | 0.3846 | 38.46% |
| Estrogen receptor binding | + | 0.8969 | 89.69% |
| Androgen receptor binding | + | 0.6859 | 68.59% |
| Thyroid receptor binding | + | 0.6801 | 68.01% |
| Glucocorticoid receptor binding | + | 0.7850 | 78.50% |
| Aromatase binding | - | 0.5320 | 53.20% |
| PPAR gamma | + | 0.6774 | 67.74% |
| Honey bee toxicity | - | 0.7659 | 76.59% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.17% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.54% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.72% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.38% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.97% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.82% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.34% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.19% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.65% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.80% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.38% | 95.56% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 89.73% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.65% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.46% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.86% | 95.89% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.63% | 90.20% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.15% | 94.80% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.69% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.40% | 89.50% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 80.63% | 92.51% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.21% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.19% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.17% | 96.00% |
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