(2S)-5,7-Dimethoxy-3',4'-methylenedioxyflavanone
| Internal ID | 233374f3-1d83-4d32-8040-cb370e820025 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids |
| IUPAC Name | (2S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | COC1=CC2=C(C(=O)CC(O2)C3=CC4=C(C=C3)OCO4)C(=C1)OC |
| SMILES (Isomeric) | COC1=CC2=C(C(=O)C[C@H](O2)C3=CC4=C(C=C3)OCO4)C(=C1)OC |
| InChI | InChI=1S/C18H16O6/c1-20-11-6-16(21-2)18-12(19)8-14(24-17(18)7-11)10-3-4-13-15(5-10)23-9-22-13/h3-7,14H,8-9H2,1-2H3/t14-/m0/s1 |
| InChI Key | MBVOWARNXXLUSL-AWEZNQCLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H16O6 |
| Molecular Weight | 328.30 g/mol |
| Exact Mass | 328.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.14 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| SCHEMBL22498762 |
| LMPK12140597 |
| (2S)-5,7-Dimethoxy-2-(1,3-benzodioxole-5-yl)-2,3-dihydro-4H-1-benzopyran-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.8632 | 86.32% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7734 | 77.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9427 | 94.27% |
| OATP1B3 inhibitior | + | 0.8718 | 87.18% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.5824 | 58.24% |
| P-glycoprotein inhibitior | + | 0.7345 | 73.45% |
| P-glycoprotein substrate | - | 0.9303 | 93.03% |
| CYP3A4 substrate | + | 0.5367 | 53.67% |
| CYP2C9 substrate | - | 0.8178 | 81.78% |
| CYP2D6 substrate | - | 0.7144 | 71.44% |
| CYP3A4 inhibition | + | 0.9210 | 92.10% |
| CYP2C9 inhibition | + | 0.8472 | 84.72% |
| CYP2C19 inhibition | + | 0.9253 | 92.53% |
| CYP2D6 inhibition | + | 0.7572 | 75.72% |
| CYP1A2 inhibition | + | 0.5677 | 56.77% |
| CYP2C8 inhibition | - | 0.8589 | 85.89% |
| CYP inhibitory promiscuity | + | 0.9112 | 91.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4753 | 47.53% |
| Eye corrosion | - | 0.9722 | 97.22% |
| Eye irritation | - | 0.5318 | 53.18% |
| Skin irritation | - | 0.8038 | 80.38% |
| Skin corrosion | - | 0.9692 | 96.92% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6249 | 62.49% |
| Micronuclear | + | 0.7533 | 75.33% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7100 | 71.00% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7427 | 74.27% |
| Acute Oral Toxicity (c) | III | 0.7047 | 70.47% |
| Estrogen receptor binding | + | 0.8561 | 85.61% |
| Androgen receptor binding | + | 0.5360 | 53.60% |
| Thyroid receptor binding | + | 0.6908 | 69.08% |
| Glucocorticoid receptor binding | + | 0.8693 | 86.93% |
| Aromatase binding | - | 0.5181 | 51.81% |
| PPAR gamma | + | 0.7743 | 77.43% |
| Honey bee toxicity | - | 0.7835 | 78.35% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8391 | 83.91% |
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 |
|---|---|---|---|---|
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 97.53% | 94.80% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.83% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.38% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.89% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.31% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.20% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.16% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.49% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.92% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.96% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.63% | 94.00% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 88.05% | 96.86% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.28% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.42% | 98.95% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 85.00% | 82.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.80% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.72% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.30% | 95.89% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 84.00% | 88.48% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.79% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.41% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.38% | 99.23% |
| CHEMBL240 | Q12809 | HERG | 80.59% | 89.76% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10336604 |
| NPASS | NPC204868 |
| LOTUS | LTS0240796 |
| wikiData | Q76415464 |