2-Methoxy-3,5-dimethyl-6-[1,3,6-trimethyl-4-(4-methyl-5-oxohept-2-en-2-yl)-2-oxo-6-bicyclo[3.1.0]hexanyl]pyran-4-one
| Internal ID | 50622706-f0dd-4f78-9546-fbddb93c24b2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | 2-methoxy-3,5-dimethyl-6-[1,3,6-trimethyl-4-(4-methyl-5-oxohept-2-en-2-yl)-2-oxo-6-bicyclo[3.1.0]hexanyl]pyran-4-one |
| SMILES (Canonical) | CCC(=O)C(C)C=C(C)C1C(C(=O)C2(C1C2(C)C3=C(C(=O)C(=C(O3)OC)C)C)C)C |
| SMILES (Isomeric) | CCC(=O)C(C)C=C(C)C1C(C(=O)C2(C1C2(C)C3=C(C(=O)C(=C(O3)OC)C)C)C)C |
| InChI | InChI=1S/C25H34O5/c1-10-17(26)12(2)11-13(3)18-14(4)21(28)24(7)20(18)25(24,8)22-15(5)19(27)16(6)23(29-9)30-22/h11-12,14,18,20H,10H2,1-9H3 |
| InChI Key | ZAIGREUAQVJOJF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O5 |
| Molecular Weight | 414.50 g/mol |
| Exact Mass | 414.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.56 |
| 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-[1,3,6-trimethyl-4-(4-methyl-5-oxohept-2-en-2-yl)-2-oxo-6-bicyclo[3.1.0]hexanyl]pyran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/5e5c0ba0-8536-11ee-9754-8b315f535c03.jpg "2D Structure of 2-Methoxy-3,5-dimethyl-6-[1,3,6-trimethyl-4-(4-methyl-5-oxohept-2-en-2-yl)-2-oxo-6-bicyclo[3.1.0]hexanyl]pyran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | - | 0.5212 | 52.12% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7126 | 71.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8449 | 84.49% |
| OATP1B3 inhibitior | + | 0.9295 | 92.95% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6072 | 60.72% |
| P-glycoprotein inhibitior | + | 0.7081 | 70.81% |
| P-glycoprotein substrate | - | 0.5715 | 57.15% |
| CYP3A4 substrate | + | 0.6276 | 62.76% |
| CYP2C9 substrate | - | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.7937 | 79.37% |
| CYP3A4 inhibition | - | 0.7306 | 73.06% |
| CYP2C9 inhibition | - | 0.5923 | 59.23% |
| CYP2C19 inhibition | + | 0.7343 | 73.43% |
| CYP2D6 inhibition | - | 0.9431 | 94.31% |
| CYP1A2 inhibition | - | 0.6366 | 63.66% |
| CYP2C8 inhibition | - | 0.5612 | 56.12% |
| CYP inhibitory promiscuity | + | 0.8361 | 83.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9213 | 92.13% |
| Carcinogenicity (trinary) | Non-required | 0.5811 | 58.11% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.8826 | 88.26% |
| Skin irritation | - | 0.7707 | 77.07% |
| Skin corrosion | - | 0.9527 | 95.27% |
| Ames mutagenesis | - | 0.5554 | 55.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4395 | 43.95% |
| Micronuclear | + | 0.5218 | 52.18% |
| Hepatotoxicity | - | 0.5698 | 56.98% |
| skin sensitisation | - | 0.7759 | 77.59% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6981 | 69.81% |
| Acute Oral Toxicity (c) | III | 0.5119 | 51.19% |
| Estrogen receptor binding | + | 0.7956 | 79.56% |
| Androgen receptor binding | + | 0.6723 | 67.23% |
| Thyroid receptor binding | + | 0.6036 | 60.36% |
| Glucocorticoid receptor binding | + | 0.7303 | 73.03% |
| Aromatase binding | + | 0.6035 | 60.35% |
| PPAR gamma | + | 0.7123 | 71.23% |
| Honey bee toxicity | - | 0.7418 | 74.18% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9887 | 98.87% |
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 | 96.45% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.59% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.99% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.19% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.54% | 98.95% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.96% | 97.28% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.93% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.09% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.79% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.51% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.47% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.61% | 96.77% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.51% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.51% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.07% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.24% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73820470 |
| LOTUS | LTS0049183 |
| wikiData | Q105369890 |