(R)-6,7-dimehtoxy-2,2-dimethylchroman-4-ol
| Internal ID | 39622a7b-15ec-4766-be31-8445f3f43f85 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | (4R)-6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H18O4/c1-13(2)7-9(14)8-5-11(15-3)12(16-4)6-10(8)17-13/h5-6,9,14H,7H2,1-4H3/t9-/m1/s1 |
| InChI Key | DLBSZDGCDYZTGP-SECBINFHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H18O4 |
| Molecular Weight | 238.28 g/mol |
| Exact Mass | 238.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 47.90 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.30 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9830 | 98.30% |
| Caco-2 | + | 0.8215 | 82.15% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5342 | 53.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9478 | 94.78% |
| OATP1B3 inhibitior | + | 0.9820 | 98.20% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7698 | 76.98% |
| P-glycoprotein inhibitior | - | 0.9078 | 90.78% |
| P-glycoprotein substrate | - | 0.8782 | 87.82% |
| CYP3A4 substrate | + | 0.5386 | 53.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.5812 | 58.12% |
| CYP3A4 inhibition | - | 0.6492 | 64.92% |
| CYP2C9 inhibition | - | 0.9284 | 92.84% |
| CYP2C19 inhibition | - | 0.6193 | 61.93% |
| CYP2D6 inhibition | - | 0.7253 | 72.53% |
| CYP1A2 inhibition | + | 0.6883 | 68.83% |
| CYP2C8 inhibition | - | 0.6801 | 68.01% |
| CYP inhibitory promiscuity | - | 0.8581 | 85.81% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5638 | 56.38% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | + | 0.5817 | 58.17% |
| Skin irritation | - | 0.7449 | 74.49% |
| Skin corrosion | - | 0.9379 | 93.79% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4772 | 47.72% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5822 | 58.22% |
| skin sensitisation | - | 0.7860 | 78.60% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5151 | 51.51% |
| Acute Oral Toxicity (c) | III | 0.6256 | 62.56% |
| Estrogen receptor binding | + | 0.5287 | 52.87% |
| Androgen receptor binding | - | 0.7708 | 77.08% |
| Thyroid receptor binding | + | 0.6397 | 63.97% |
| Glucocorticoid receptor binding | - | 0.7176 | 71.76% |
| Aromatase binding | - | 0.7015 | 70.15% |
| PPAR gamma | - | 0.5206 | 52.06% |
| Honey bee toxicity | - | 0.8071 | 80.71% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6151 | 61.51% |
| Fish aquatic toxicity | + | 0.6590 | 65.90% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.36% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.05% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.34% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.61% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.68% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.56% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.95% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.50% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.92% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.64% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.41% | 92.62% |
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 | 132512683 |
| LOTUS | LTS0025134 |
| wikiData | Q77281322 |