2-Methoxy-3,5-dimethyl-6-[1,3,5-trimethyl-2-(4-methyl-5-oxohept-2-en-2-yl)-4-oxocyclohexa-2,5-dien-1-yl]pyran-4-one
| Internal ID | 6160315f-c748-4f81-9174-484dde5e3748 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-methoxy-3,5-dimethyl-6-[1,3,5-trimethyl-2-(4-methyl-5-oxohept-2-en-2-yl)-4-oxocyclohexa-2,5-dien-1-yl]pyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H32O5/c1-10-19(26)13(2)11-14(3)20-16(5)21(27)15(4)12-25(20,8)23-17(6)22(28)18(7)24(29-9)30-23/h11-13H,10H2,1-9H3 |
| InChI Key | WKECBESDKQBOQM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O5 |
| Molecular Weight | 412.50 g/mol |
| Exact Mass | 412.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.93 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-Methoxy-3,5-dimethyl-6-[1,3,5-trimethyl-2-(4-methyl-5-oxohept-2-en-2-yl)-4-oxocyclohexa-2,5-dien-1-yl]pyran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/5943dd40-8760-11ee-8b9f-1bfd46e6bd33.jpg "2D Structure of 2-Methoxy-3,5-dimethyl-6-[1,3,5-trimethyl-2-(4-methyl-5-oxohept-2-en-2-yl)-4-oxocyclohexa-2,5-dien-1-yl]pyran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8160 | 81.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8447 | 84.47% |
| OATP1B3 inhibitior | + | 0.9217 | 92.17% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8334 | 83.34% |
| P-glycoprotein inhibitior | + | 0.7023 | 70.23% |
| P-glycoprotein substrate | - | 0.5818 | 58.18% |
| CYP3A4 substrate | + | 0.6282 | 62.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8229 | 82.29% |
| CYP3A4 inhibition | - | 0.7596 | 75.96% |
| CYP2C9 inhibition | - | 0.6644 | 66.44% |
| CYP2C19 inhibition | + | 0.8075 | 80.75% |
| CYP2D6 inhibition | - | 0.9431 | 94.31% |
| CYP1A2 inhibition | - | 0.6595 | 65.95% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.8472 | 84.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8431 | 84.31% |
| Carcinogenicity (trinary) | Non-required | 0.6147 | 61.47% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.8629 | 86.29% |
| Skin irritation | - | 0.7914 | 79.14% |
| Skin corrosion | - | 0.9658 | 96.58% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5178 | 51.78% |
| Micronuclear | + | 0.5118 | 51.18% |
| Hepatotoxicity | - | 0.5873 | 58.73% |
| skin sensitisation | - | 0.7978 | 79.78% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4589 | 45.89% |
| Acute Oral Toxicity (c) | III | 0.6092 | 60.92% |
| Estrogen receptor binding | + | 0.7663 | 76.63% |
| Androgen receptor binding | + | 0.5873 | 58.73% |
| Thyroid receptor binding | + | 0.5240 | 52.40% |
| Glucocorticoid receptor binding | + | 0.7761 | 77.61% |
| Aromatase binding | + | 0.5526 | 55.26% |
| PPAR gamma | + | 0.8095 | 80.95% |
| Honey bee toxicity | - | 0.7753 | 77.53% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.17% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.55% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.02% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.09% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.81% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.63% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.85% | 94.73% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.61% | 97.28% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.07% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.52% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.89% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.30% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.90% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.45% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.04% | 99.17% |
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 | 73820473 |
| LOTUS | LTS0109032 |
| wikiData | Q105307269 |