(2R)-2-[2-(4-methoxy-2,3,6-trimethylphenyl)ethyl]-2-methylchromen-6-ol
| Internal ID | f9a8ac5d-68de-43e3-8218-45bdb9b0b6da |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2R)-2-[2-(4-methoxy-2,3,6-trimethylphenyl)ethyl]-2-methylchromen-6-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H26O3/c1-14-12-21(24-5)16(3)15(2)19(14)9-11-22(4)10-8-17-13-18(23)6-7-20(17)25-22/h6-8,10,12-13,23H,9,11H2,1-5H3/t22-/m0/s1 |
| InChI Key | HZEPJOVNVFPOGE-QFIPXVFZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H26O3 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.12 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[2-(4-methoxy-2,3,6-trimethylphenyl)ethyl]-2-methylchromen-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2r-2-2-4-methoxy-236-trimethylphenylethyl-2-methylchromen-6-ol.jpg "2D Structure of (2R)-2-[2-(4-methoxy-2,3,6-trimethylphenyl)ethyl]-2-methylchromen-6-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.8756 | 87.56% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6263 | 62.63% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8092 | 80.92% |
| OATP1B3 inhibitior | + | 0.9535 | 95.35% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8657 | 86.57% |
| P-glycoprotein inhibitior | - | 0.4602 | 46.02% |
| P-glycoprotein substrate | + | 0.5165 | 51.65% |
| CYP3A4 substrate | + | 0.6077 | 60.77% |
| CYP2C9 substrate | + | 0.5981 | 59.81% |
| CYP2D6 substrate | + | 0.4032 | 40.32% |
| CYP3A4 inhibition | - | 0.7807 | 78.07% |
| CYP2C9 inhibition | - | 0.8409 | 84.09% |
| CYP2C19 inhibition | - | 0.7874 | 78.74% |
| CYP2D6 inhibition | - | 0.8590 | 85.90% |
| CYP1A2 inhibition | - | 0.5429 | 54.29% |
| CYP2C8 inhibition | + | 0.8418 | 84.18% |
| CYP inhibitory promiscuity | - | 0.5484 | 54.84% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6508 | 65.08% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.7074 | 70.74% |
| Skin irritation | - | 0.7478 | 74.78% |
| Skin corrosion | - | 0.9418 | 94.18% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8103 | 81.03% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5925 | 59.25% |
| skin sensitisation | - | 0.8034 | 80.34% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7292 | 72.92% |
| Acute Oral Toxicity (c) | III | 0.5907 | 59.07% |
| Estrogen receptor binding | + | 0.9647 | 96.47% |
| Androgen receptor binding | + | 0.6768 | 67.68% |
| Thyroid receptor binding | + | 0.8796 | 87.96% |
| Glucocorticoid receptor binding | + | 0.7542 | 75.42% |
| Aromatase binding | + | 0.7050 | 70.50% |
| PPAR gamma | + | 0.7454 | 74.54% |
| Honey bee toxicity | - | 0.8666 | 86.66% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9394 | 93.94% |
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 | 98.35% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 97.96% | 89.76% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.55% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.57% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.26% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.67% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.99% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.69% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.83% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.61% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.15% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.64% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.24% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.05% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.99% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.82% | 96.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.37% | 82.38% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.19% | 96.95% |
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 | 163057787 |
| LOTUS | LTS0114621 |
| wikiData | Q105035636 |