(2,2-Dimethylchromen-6-yl)methanol
| Internal ID | a5666f34-c77d-475a-8ffc-ee7c4e951428 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | (2,2-dimethylchromen-6-yl)methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O2/c1-12(2)6-5-10-7-9(8-13)3-4-11(10)14-12/h3-7,13H,8H2,1-2H3 |
| InChI Key | QNBPDVUHGIPLIS-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C12H14O2 |
| Molecular Weight | 190.24 g/mol |
| Exact Mass | 190.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.36 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 82441-64-3 |
| (2,2-dimethylchromen-6-yl)methanol |
| (2,2-dimethyl-2H-chromen-6-yl)methanol |
| (2,2-Dimethyl-2H-1-benzopyran-6-yl)methanol |
| CHEMBL503271 |
| SCHEMBL9033640 |
| DTXSID40561665 |
| CHEBI:198053 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.9463 | 94.63% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6426 | 64.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9002 | 90.02% |
| OATP1B3 inhibitior | + | 0.9560 | 95.60% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8548 | 85.48% |
| P-glycoprotein inhibitior | - | 0.9646 | 96.46% |
| P-glycoprotein substrate | - | 0.8523 | 85.23% |
| CYP3A4 substrate | - | 0.5675 | 56.75% |
| CYP2C9 substrate | + | 0.5929 | 59.29% |
| CYP2D6 substrate | - | 0.6826 | 68.26% |
| CYP3A4 inhibition | - | 0.7452 | 74.52% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.8213 | 82.13% |
| CYP2D6 inhibition | - | 0.7716 | 77.16% |
| CYP1A2 inhibition | + | 0.8395 | 83.95% |
| CYP2C8 inhibition | - | 0.6720 | 67.20% |
| CYP inhibitory promiscuity | + | 0.7636 | 76.36% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7813 | 78.13% |
| Carcinogenicity (trinary) | Non-required | 0.7047 | 70.47% |
| Eye corrosion | - | 0.9474 | 94.74% |
| Eye irritation | + | 0.9655 | 96.55% |
| Skin irritation | - | 0.6275 | 62.75% |
| Skin corrosion | - | 0.8887 | 88.87% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5593 | 55.93% |
| Micronuclear | - | 0.6999 | 69.99% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | + | 0.5851 | 58.51% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6517 | 65.17% |
| Acute Oral Toxicity (c) | III | 0.6514 | 65.14% |
| Estrogen receptor binding | + | 0.5896 | 58.96% |
| Androgen receptor binding | - | 0.6218 | 62.18% |
| Thyroid receptor binding | - | 0.6473 | 64.73% |
| Glucocorticoid receptor binding | - | 0.7062 | 70.62% |
| Aromatase binding | - | 0.7465 | 74.65% |
| PPAR gamma | - | 0.7404 | 74.04% |
| Honey bee toxicity | - | 0.9479 | 94.79% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.6927 | 69.27% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.91% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.84% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.97% | 94.45% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.99% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.22% | 90.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.08% | 89.67% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 83.99% | 85.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.43% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.02% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14558470 |
| LOTUS | LTS0171876 |
| wikiData | Q75057807 |