2-Methoxy-4,7-dimethyl-2-(2-methylprop-1-enyl)-3,4-dihydrochromene
| Internal ID | e17a2bea-3f37-42f9-8a12-daf02b5b4f90 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | 2-methoxy-4,7-dimethyl-2-(2-methylprop-1-enyl)-3,4-dihydrochromene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22O2/c1-11(2)9-16(17-5)10-13(4)14-7-6-12(3)8-15(14)18-16/h6-9,13H,10H2,1-5H3 |
| InChI Key | MHULAAUFJDXVSC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H22O2 |
| Molecular Weight | 246.34 g/mol |
| Exact Mass | 246.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.19 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.9219 | 92.19% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5691 | 56.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9366 | 93.66% |
| OATP1B3 inhibitior | + | 0.9598 | 95.98% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7285 | 72.85% |
| P-glycoprotein inhibitior | - | 0.9523 | 95.23% |
| P-glycoprotein substrate | - | 0.7579 | 75.79% |
| CYP3A4 substrate | + | 0.5799 | 57.99% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.6688 | 66.88% |
| CYP3A4 inhibition | - | 0.6898 | 68.98% |
| CYP2C9 inhibition | - | 0.5990 | 59.90% |
| CYP2C19 inhibition | + | 0.7931 | 79.31% |
| CYP2D6 inhibition | - | 0.7320 | 73.20% |
| CYP1A2 inhibition | + | 0.6869 | 68.69% |
| CYP2C8 inhibition | + | 0.4512 | 45.12% |
| CYP inhibitory promiscuity | + | 0.5476 | 54.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9013 | 90.13% |
| Carcinogenicity (trinary) | Non-required | 0.5909 | 59.09% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | - | 0.5872 | 58.72% |
| Skin irritation | - | 0.7200 | 72.00% |
| Skin corrosion | - | 0.9689 | 96.89% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7793 | 77.93% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5925 | 59.25% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4582 | 45.82% |
| Acute Oral Toxicity (c) | III | 0.7482 | 74.82% |
| Estrogen receptor binding | - | 0.6405 | 64.05% |
| Androgen receptor binding | - | 0.5887 | 58.87% |
| Thyroid receptor binding | + | 0.5645 | 56.45% |
| Glucocorticoid receptor binding | - | 0.8210 | 82.10% |
| Aromatase binding | - | 0.5871 | 58.71% |
| PPAR gamma | - | 0.5936 | 59.36% |
| Honey bee toxicity | - | 0.8579 | 85.79% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9613 | 96.13% |
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 | 97.07% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.53% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.27% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.22% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.83% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.72% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.75% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.52% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.35% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.17% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.23% | 94.73% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.17% | 90.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.00% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.83% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.69% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.28% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 21778383 |
| LOTUS | LTS0240857 |
| wikiData | Q105164164 |