3-methyl-5-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]-1-(1H-pyrrol-2-yl)penta-2,4-dien-1-one
| Internal ID | 049d11ce-90ac-4e26-875e-0f27646491c7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-methyl-5-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]-1-(1H-pyrrol-2-yl)penta-2,4-dien-1-one |
| SMILES (Canonical) | CC(=CCCC1(C(O1)C=CC(=CC(=O)C2=CC=CN2)C)C)C |
| SMILES (Isomeric) | CC(=CCCC1(C(O1)C=CC(=CC(=O)C2=CC=CN2)C)C)C |
| InChI | InChI=1S/C19H25NO2/c1-14(2)7-5-11-19(4)18(22-19)10-9-15(3)13-17(21)16-8-6-12-20-16/h6-10,12-13,18,20H,5,11H2,1-4H3 |
| InChI Key | KQQPOPKROBUPQD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H25NO2 |
| Molecular Weight | 299.40 g/mol |
| Exact Mass | 299.188529040 g/mol |
| Topological Polar Surface Area (TPSA) | 45.40 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.60 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 3-methyl-5-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]-1-(1H-pyrrol-2-yl)penta-2,4-dien-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-methyl-5-3-methyl-3-4-methylpent-3-enyloxiran-2-yl-1-1h-pyrrol-2-ylpenta-24-dien-1-one.jpg "2D Structure of 3-methyl-5-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]-1-(1H-pyrrol-2-yl)penta-2,4-dien-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.3653 | 36.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8746 | 87.46% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8659 | 86.59% |
| P-glycoprotein inhibitior | - | 0.7360 | 73.60% |
| P-glycoprotein substrate | - | 0.6356 | 63.56% |
| CYP3A4 substrate | + | 0.6026 | 60.26% |
| CYP2C9 substrate | - | 0.5907 | 59.07% |
| CYP2D6 substrate | - | 0.8509 | 85.09% |
| CYP3A4 inhibition | - | 0.6478 | 64.78% |
| CYP2C9 inhibition | - | 0.6032 | 60.32% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8508 | 85.08% |
| CYP1A2 inhibition | + | 0.6476 | 64.76% |
| CYP2C8 inhibition | - | 0.6925 | 69.25% |
| CYP inhibitory promiscuity | + | 0.7204 | 72.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8128 | 81.28% |
| Carcinogenicity (trinary) | Non-required | 0.5214 | 52.14% |
| Eye corrosion | - | 0.9793 | 97.93% |
| Eye irritation | - | 0.9439 | 94.39% |
| Skin irritation | - | 0.6144 | 61.44% |
| Skin corrosion | - | 0.8625 | 86.25% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7901 | 79.01% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5806 | 58.06% |
| skin sensitisation | - | 0.5519 | 55.19% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6870 | 68.70% |
| Acute Oral Toxicity (c) | III | 0.5545 | 55.45% |
| Estrogen receptor binding | + | 0.7374 | 73.74% |
| Androgen receptor binding | - | 0.6171 | 61.71% |
| Thyroid receptor binding | + | 0.6560 | 65.60% |
| Glucocorticoid receptor binding | - | 0.5231 | 52.31% |
| Aromatase binding | + | 0.6068 | 60.68% |
| PPAR gamma | - | 0.6076 | 60.76% |
| Honey bee toxicity | - | 0.8448 | 84.48% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.4365 | 43.65% |
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 | 98.81% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.27% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.78% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.26% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.88% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.87% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.23% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.21% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.43% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.19% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.88% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.84% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.16% | 97.28% |
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 | 72806180 |
| LOTUS | LTS0032651 |
| wikiData | Q104170525 |