2-[2-(3-Hydroxy-4-methyl-5-oxohept-1-en-2-yl)-1,3,5-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-yl]-6-methoxy-3,5-dimethylpyran-4-one
| Internal ID | 4ecc0795-4dea-4d4e-bf02-bf8f657f175c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-[2-(3-hydroxy-4-methyl-5-oxohept-1-en-2-yl)-1,3,5-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-yl]-6-methoxy-3,5-dimethylpyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H34O6/c1-10-17(26)13(3)18(27)14(4)20-24(7,11-12(2)21-25(20,8)31-21)22-15(5)19(28)16(6)23(29-9)30-22/h11,13,18,20-21,27H,4,10H2,1-3,5-9H3 |
| InChI Key | VCUQRPRIQSPNSD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O6 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.79 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-[2-(3-Hydroxy-4-methyl-5-oxohept-1-en-2-yl)-1,3,5-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-yl]-6-methoxy-3,5-dimethylpyran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/34a3bf40-860d-11ee-b69d-bf873ab3239e.jpg "2D Structure of 2-[2-(3-Hydroxy-4-methyl-5-oxohept-1-en-2-yl)-1,3,5-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-yl]-6-methoxy-3,5-dimethylpyran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9729 | 97.29% |
| Caco-2 | - | 0.6369 | 63.69% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7030 | 70.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8592 | 85.92% |
| OATP1B3 inhibitior | + | 0.8730 | 87.30% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7939 | 79.39% |
| P-glycoprotein inhibitior | + | 0.6990 | 69.90% |
| P-glycoprotein substrate | + | 0.5294 | 52.94% |
| CYP3A4 substrate | + | 0.6492 | 64.92% |
| CYP2C9 substrate | - | 0.8035 | 80.35% |
| CYP2D6 substrate | - | 0.8016 | 80.16% |
| CYP3A4 inhibition | - | 0.6013 | 60.13% |
| CYP2C9 inhibition | - | 0.7025 | 70.25% |
| CYP2C19 inhibition | - | 0.5297 | 52.97% |
| CYP2D6 inhibition | - | 0.9108 | 91.08% |
| CYP1A2 inhibition | - | 0.8564 | 85.64% |
| CYP2C8 inhibition | + | 0.5559 | 55.59% |
| CYP inhibitory promiscuity | - | 0.5579 | 55.79% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9113 | 91.13% |
| Carcinogenicity (trinary) | Non-required | 0.6086 | 60.86% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.8342 | 83.42% |
| Skin irritation | - | 0.7323 | 73.23% |
| Skin corrosion | - | 0.9313 | 93.13% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7068 | 70.68% |
| Micronuclear | + | 0.5259 | 52.59% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.7731 | 77.31% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6973 | 69.73% |
| Acute Oral Toxicity (c) | III | 0.4219 | 42.19% |
| Estrogen receptor binding | + | 0.7039 | 70.39% |
| Androgen receptor binding | + | 0.6665 | 66.65% |
| Thyroid receptor binding | + | 0.5968 | 59.68% |
| Glucocorticoid receptor binding | + | 0.7060 | 70.60% |
| Aromatase binding | + | 0.5255 | 52.55% |
| PPAR gamma | + | 0.7730 | 77.30% |
| Honey bee toxicity | - | 0.7994 | 79.94% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9907 | 99.07% |
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 | 96.46% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.51% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.10% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.77% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.94% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.58% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.90% | 94.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.79% | 92.88% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.83% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.04% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.41% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.06% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73834869 |
| LOTUS | LTS0194580 |
| wikiData | Q105283971 |