2,2-Dimethylchroman-3,6 diol
| Internal ID | 969dbd87-70fe-423f-baba-63862d89d9fd |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 2,2-dimethyl-3,4-dihydrochromene-3,6-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O3/c1-11(2)10(13)6-7-5-8(12)3-4-9(7)14-11/h3-5,10,12-13H,6H2,1-2H3 |
| InChI Key | KGTUQYJWMOYGOR-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H14O3 |
| Molecular Weight | 194.23 g/mol |
| Exact Mass | 194.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.47 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL454034 |
| 2,2-dimethylchroman-3,6 diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | + | 0.7516 | 75.16% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6632 | 66.32% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.8118 | 81.18% |
| OATP1B3 inhibitior | + | 0.9805 | 98.05% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9510 | 95.10% |
| P-glycoprotein inhibitior | - | 0.9835 | 98.35% |
| P-glycoprotein substrate | - | 0.8274 | 82.74% |
| CYP3A4 substrate | + | 0.5186 | 51.86% |
| CYP2C9 substrate | - | 0.7484 | 74.84% |
| CYP2D6 substrate | + | 0.5124 | 51.24% |
| CYP3A4 inhibition | - | 0.9170 | 91.70% |
| CYP2C9 inhibition | - | 0.7063 | 70.63% |
| CYP2C19 inhibition | - | 0.6464 | 64.64% |
| CYP2D6 inhibition | - | 0.7472 | 74.72% |
| CYP1A2 inhibition | + | 0.5679 | 56.79% |
| CYP2C8 inhibition | + | 0.4543 | 45.43% |
| CYP inhibitory promiscuity | - | 0.7010 | 70.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5862 | 58.62% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.6394 | 63.94% |
| Skin irritation | - | 0.5653 | 56.53% |
| Skin corrosion | - | 0.8215 | 82.15% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5877 | 58.77% |
| Micronuclear | - | 0.5882 | 58.82% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.6446 | 64.46% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5273 | 52.73% |
| Acute Oral Toxicity (c) | III | 0.7323 | 73.23% |
| Estrogen receptor binding | - | 0.7188 | 71.88% |
| Androgen receptor binding | - | 0.5790 | 57.90% |
| Thyroid receptor binding | - | 0.6598 | 65.98% |
| Glucocorticoid receptor binding | - | 0.5775 | 57.75% |
| Aromatase binding | - | 0.8261 | 82.61% |
| PPAR gamma | - | 0.5110 | 51.10% |
| Honey bee toxicity | - | 0.9362 | 93.62% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.7620 | 76.20% |
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 | 93.44% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.53% | 94.45% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 91.63% | 98.35% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.32% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.26% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.22% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.54% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.33% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.58% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.44% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.95% | 94.73% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.97% | 85.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.12% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10535808 |
| LOTUS | LTS0115446 |
| wikiData | Q105140974 |