6-hydroxy-2-[(3R)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-enyl)benzaldehyde
| Internal ID | f1be838f-2f1b-40d0-9034-ded7e8da0415 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | 6-hydroxy-2-[(3R)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-enyl)benzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28O6/c1-14(2)6-7-16-8-9-19(27)18(12-26)22(16)23(28)17-10-15(3)11-20-24(17)31-21(13-30-20)25(4,5)29/h6,8-12,21,27,29H,7,13H2,1-5H3/t21-/m1/s1 |
| InChI Key | DYNXQZCWMXLZCW-OAQYLSRUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H28O6 |
| Molecular Weight | 424.50 g/mol |
| Exact Mass | 424.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.16 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 6-hydroxy-2-[(3R)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-enyl)benzaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/91c8fa00-8640-11ee-b009-db03f22510e9.jpg "2D Structure of 6-hydroxy-2-[(3R)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-enyl)benzaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | + | 0.5373 | 53.73% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7762 | 77.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8845 | 88.45% |
| OATP1B3 inhibitior | + | 0.9260 | 92.60% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9443 | 94.43% |
| P-glycoprotein inhibitior | + | 0.8281 | 82.81% |
| P-glycoprotein substrate | - | 0.5372 | 53.72% |
| CYP3A4 substrate | + | 0.5806 | 58.06% |
| CYP2C9 substrate | - | 0.8041 | 80.41% |
| CYP2D6 substrate | - | 0.8032 | 80.32% |
| CYP3A4 inhibition | - | 0.8949 | 89.49% |
| CYP2C9 inhibition | + | 0.6660 | 66.60% |
| CYP2C19 inhibition | + | 0.6515 | 65.15% |
| CYP2D6 inhibition | - | 0.8206 | 82.06% |
| CYP1A2 inhibition | + | 0.6169 | 61.69% |
| CYP2C8 inhibition | + | 0.5391 | 53.91% |
| CYP inhibitory promiscuity | - | 0.5909 | 59.09% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7041 | 70.41% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.8106 | 81.06% |
| Skin irritation | - | 0.7712 | 77.12% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | + | 0.6146 | 61.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5559 | 55.59% |
| Micronuclear | - | 0.5641 | 56.41% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6816 | 68.16% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7320 | 73.20% |
| Acute Oral Toxicity (c) | III | 0.6599 | 65.99% |
| Estrogen receptor binding | + | 0.8990 | 89.90% |
| Androgen receptor binding | + | 0.7692 | 76.92% |
| Thyroid receptor binding | + | 0.6455 | 64.55% |
| Glucocorticoid receptor binding | + | 0.8755 | 87.55% |
| Aromatase binding | + | 0.6728 | 67.28% |
| PPAR gamma | + | 0.8777 | 87.77% |
| Honey bee toxicity | - | 0.8316 | 83.16% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9834 | 98.34% |
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 | 97.85% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.02% | 94.73% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 96.25% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.25% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.90% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.26% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.84% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.44% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.83% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.12% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.51% | 96.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.17% | 90.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.06% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 81.41% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.33% | 96.90% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.46% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163074920 |
| LOTUS | LTS0119327 |
| wikiData | Q104991469 |