3-[[3-[2-(3,3-Dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]methyl]-7-hydroxy-6-(2-methylbut-3-en-2-yl)chromen-2-one
| Internal ID | c0d89249-26ee-4fb7-976d-3240ef4859b8 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins |
| IUPAC Name | 3-[[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]methyl]-7-hydroxy-6-(2-methylbut-3-en-2-yl)chromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H30O5/c1-7-22(2,3)16-11-14-10-15(21(26)27-18(14)13-17(16)25)12-20-24(6,29-20)9-8-19-23(4,5)28-19/h7,10-11,13,19-20,25H,1,8-9,12H2,2-6H3 |
| InChI Key | DDOICZMDSYQKEF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O5 |
| Molecular Weight | 398.50 g/mol |
| Exact Mass | 398.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 71.60 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.62 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 3-[[3-[2-(3,3-Dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]methyl]-7-hydroxy-6-(2-methylbut-3-en-2-yl)chromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/9b2ae3e0-85f1-11ee-9bd3-17aff602ce80.jpg "2D Structure of 3-[[3-[2-(3,3-Dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]methyl]-7-hydroxy-6-(2-methylbut-3-en-2-yl)chromen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9756 | 97.56% |
| Caco-2 | - | 0.5807 | 58.07% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6867 | 68.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8830 | 88.30% |
| OATP1B3 inhibitior | + | 0.8939 | 89.39% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9008 | 90.08% |
| P-glycoprotein inhibitior | + | 0.6578 | 65.78% |
| P-glycoprotein substrate | - | 0.5407 | 54.07% |
| CYP3A4 substrate | + | 0.6205 | 62.05% |
| CYP2C9 substrate | - | 0.5914 | 59.14% |
| CYP2D6 substrate | - | 0.8394 | 83.94% |
| CYP3A4 inhibition | - | 0.6345 | 63.45% |
| CYP2C9 inhibition | - | 0.8176 | 81.76% |
| CYP2C19 inhibition | - | 0.7846 | 78.46% |
| CYP2D6 inhibition | - | 0.9286 | 92.86% |
| CYP1A2 inhibition | - | 0.6415 | 64.15% |
| CYP2C8 inhibition | + | 0.4798 | 47.98% |
| CYP inhibitory promiscuity | - | 0.9281 | 92.81% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7034 | 70.34% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.8897 | 88.97% |
| Skin irritation | - | 0.7078 | 70.78% |
| Skin corrosion | - | 0.9329 | 93.29% |
| Ames mutagenesis | - | 0.5354 | 53.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7037 | 70.37% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7685 | 76.85% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.4878 | 48.78% |
| Acute Oral Toxicity (c) | III | 0.5894 | 58.94% |
| Estrogen receptor binding | + | 0.8327 | 83.27% |
| Androgen receptor binding | + | 0.6808 | 68.08% |
| Thyroid receptor binding | + | 0.7391 | 73.91% |
| Glucocorticoid receptor binding | + | 0.8017 | 80.17% |
| Aromatase binding | + | 0.8639 | 86.39% |
| PPAR gamma | + | 0.7852 | 78.52% |
| Honey bee toxicity | - | 0.8387 | 83.87% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.48% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.42% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.66% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.90% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.41% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.18% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.76% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.73% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.56% | 89.63% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.87% | 94.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 86.21% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.90% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.71% | 83.82% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.07% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.86% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.71% | 91.49% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.37% | 93.99% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.21% | 92.88% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.94% | 99.23% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 82.67% | 90.48% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.17% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.84% | 91.07% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.55% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163016705 |
| LOTUS | LTS0015058 |
| wikiData | Q104976667 |