2-Methoxy-3,5-dimethyl-6-(1,3,5-trimethyl-6-pent-2-en-2-ylcyclohexa-2,4-dien-1-yl)pyran-4-one
| Internal ID | c12551cc-9f34-407e-8e6c-e525bc4af4d0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 2-methoxy-3,5-dimethyl-6-(1,3,5-trimethyl-6-pent-2-en-2-ylcyclohexa-2,4-dien-1-yl)pyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O3/c1-9-10-14(3)18-15(4)11-13(2)12-22(18,7)20-16(5)19(23)17(6)21(24-8)25-20/h10-12,18H,9H2,1-8H3 |
| InChI Key | COQVDOXGJFWFLT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O3 |
| Molecular Weight | 342.50 g/mol |
| Exact Mass | 342.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.40 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.7663 | 76.63% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8334 | 83.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8361 | 83.61% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8717 | 87.17% |
| P-glycoprotein inhibitior | + | 0.7159 | 71.59% |
| P-glycoprotein substrate | - | 0.6242 | 62.42% |
| CYP3A4 substrate | + | 0.6170 | 61.70% |
| CYP2C9 substrate | - | 0.6317 | 63.17% |
| CYP2D6 substrate | - | 0.7859 | 78.59% |
| CYP3A4 inhibition | - | 0.8803 | 88.03% |
| CYP2C9 inhibition | - | 0.5206 | 52.06% |
| CYP2C19 inhibition | + | 0.9258 | 92.58% |
| CYP2D6 inhibition | - | 0.9451 | 94.51% |
| CYP1A2 inhibition | + | 0.5652 | 56.52% |
| CYP2C8 inhibition | + | 0.5615 | 56.15% |
| CYP inhibitory promiscuity | + | 0.9432 | 94.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8331 | 83.31% |
| Carcinogenicity (trinary) | Non-required | 0.5775 | 57.75% |
| Eye corrosion | - | 0.9757 | 97.57% |
| Eye irritation | - | 0.8049 | 80.49% |
| Skin irritation | - | 0.7188 | 71.88% |
| Skin corrosion | - | 0.9726 | 97.26% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7168 | 71.68% |
| Micronuclear | - | 0.5941 | 59.41% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | - | 0.7546 | 75.46% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4509 | 45.09% |
| Acute Oral Toxicity (c) | III | 0.7123 | 71.23% |
| Estrogen receptor binding | + | 0.8276 | 82.76% |
| Androgen receptor binding | + | 0.5472 | 54.72% |
| Thyroid receptor binding | + | 0.6913 | 69.13% |
| Glucocorticoid receptor binding | + | 0.7723 | 77.23% |
| Aromatase binding | + | 0.7711 | 77.11% |
| PPAR gamma | + | 0.8461 | 84.61% |
| Honey bee toxicity | - | 0.7428 | 74.28% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9886 | 98.86% |
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 | 96.32% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.79% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.77% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.07% | 98.95% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.48% | 97.28% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.77% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.11% | 94.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.70% | 85.30% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.35% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.27% | 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 | 72771909 |
| LOTUS | LTS0220992 |
| wikiData | Q104967239 |