5,7-Dimethoxy-2,2-dimethylchromen-6-ol
| Internal ID | b50263e6-3ef7-4895-b804-539d0823976a |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 5,7-dimethoxy-2,2-dimethylchromen-6-ol |
| SMILES (Canonical) | CC1(C=CC2=C(C(=C(C=C2O1)OC)O)OC)C |
| SMILES (Isomeric) | CC1(C=CC2=C(C(=C(C=C2O1)OC)O)OC)C |
| InChI | InChI=1S/C13H16O4/c1-13(2)6-5-8-9(17-13)7-10(15-3)11(14)12(8)16-4/h5-7,14H,1-4H3 |
| InChI Key | VAKPMQNKGFYCOR-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H16O4 |
| Molecular Weight | 236.26 g/mol |
| Exact Mass | 236.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 47.90 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.59 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEBI:199666 |
| 5,7-dimethoxy-2,2-dimethylchromen-6-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9827 | 98.27% |
| Caco-2 | + | 0.8083 | 80.83% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6038 | 60.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9004 | 90.04% |
| OATP1B3 inhibitior | + | 0.9884 | 98.84% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7210 | 72.10% |
| P-glycoprotein inhibitior | - | 0.9426 | 94.26% |
| P-glycoprotein substrate | - | 0.8748 | 87.48% |
| CYP3A4 substrate | - | 0.5053 | 50.53% |
| CYP2C9 substrate | + | 0.6124 | 61.24% |
| CYP2D6 substrate | - | 0.6593 | 65.93% |
| CYP3A4 inhibition | + | 0.6406 | 64.06% |
| CYP2C9 inhibition | - | 0.8567 | 85.67% |
| CYP2C19 inhibition | + | 0.7208 | 72.08% |
| CYP2D6 inhibition | - | 0.7070 | 70.70% |
| CYP1A2 inhibition | + | 0.7735 | 77.35% |
| CYP2C8 inhibition | - | 0.6130 | 61.30% |
| CYP inhibitory promiscuity | + | 0.6215 | 62.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4996 | 49.96% |
| Eye corrosion | - | 0.9741 | 97.41% |
| Eye irritation | + | 0.9576 | 95.76% |
| Skin irritation | - | 0.7087 | 70.87% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6705 | 67.05% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6703 | 67.03% |
| skin sensitisation | - | 0.7815 | 78.15% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7760 | 77.60% |
| Acute Oral Toxicity (c) | III | 0.5120 | 51.20% |
| Estrogen receptor binding | + | 0.8280 | 82.80% |
| Androgen receptor binding | - | 0.6815 | 68.15% |
| Thyroid receptor binding | + | 0.6336 | 63.36% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5207 | 52.07% |
| PPAR gamma | + | 0.7076 | 70.76% |
| Honey bee toxicity | - | 0.9062 | 90.62% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5449 | 54.49% |
| Fish aquatic toxicity | + | 0.8840 | 88.40% |
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 | 98.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.32% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.86% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.56% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.40% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.85% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.81% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.26% | 90.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.98% | 90.20% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.07% | 89.00% |
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 | 102285276 |
| LOTUS | LTS0182290 |
| wikiData | Q75067382 |