(2R)-5,7-dimethoxy-2,8-dimethyl-2H-chromene
| Internal ID | 842c920a-f24e-467a-a81d-a80dabae9695 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | (2R)-5,7-dimethoxy-2,8-dimethyl-2H-chromene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16O3/c1-8-5-6-10-12(15-4)7-11(14-3)9(2)13(10)16-8/h5-8H,1-4H3/t8-/m1/s1 |
| InChI Key | DPYKMCRUNZFSLD-MRVPVSSYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H16O3 |
| Molecular Weight | 220.26 g/mol |
| Exact Mass | 220.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 27.70 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.7942 | 79.42% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5872 | 58.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8689 | 86.89% |
| OATP1B3 inhibitior | + | 0.9957 | 99.57% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6965 | 69.65% |
| P-glycoprotein inhibitior | - | 0.9336 | 93.36% |
| P-glycoprotein substrate | - | 0.8947 | 89.47% |
| CYP3A4 substrate | - | 0.5521 | 55.21% |
| CYP2C9 substrate | + | 0.6147 | 61.47% |
| CYP2D6 substrate | + | 0.3460 | 34.60% |
| CYP3A4 inhibition | - | 0.7206 | 72.06% |
| CYP2C9 inhibition | - | 0.8403 | 84.03% |
| CYP2C19 inhibition | + | 0.7153 | 71.53% |
| CYP2D6 inhibition | - | 0.8515 | 85.15% |
| CYP1A2 inhibition | + | 0.9810 | 98.10% |
| CYP2C8 inhibition | - | 0.7888 | 78.88% |
| CYP inhibitory promiscuity | + | 0.8825 | 88.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.4854 | 48.54% |
| Eye corrosion | - | 0.9076 | 90.76% |
| Eye irritation | + | 0.7821 | 78.21% |
| Skin irritation | - | 0.6685 | 66.85% |
| Skin corrosion | - | 0.9751 | 97.51% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4727 | 47.27% |
| Micronuclear | + | 0.5559 | 55.59% |
| Hepatotoxicity | + | 0.6284 | 62.84% |
| skin sensitisation | - | 0.7786 | 77.86% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7055 | 70.55% |
| Acute Oral Toxicity (c) | II | 0.5824 | 58.24% |
| Estrogen receptor binding | - | 0.4896 | 48.96% |
| Androgen receptor binding | - | 0.5122 | 51.22% |
| Thyroid receptor binding | - | 0.5853 | 58.53% |
| Glucocorticoid receptor binding | - | 0.7641 | 76.41% |
| Aromatase binding | - | 0.7246 | 72.46% |
| PPAR gamma | - | 0.7642 | 76.42% |
| Honey bee toxicity | - | 0.8299 | 82.99% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8800 | 88.00% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.73% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.55% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.50% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.39% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.38% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.54% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.53% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163041372 |
| LOTUS | LTS0087449 |
| wikiData | Q104986790 |