[5-[1,3-Dimethyl-3-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-methylpent-1-en-3-yl] acetate
| Internal ID | 551d1364-4c6d-4343-872a-de27b4a95655 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [5-[1,3-dimethyl-3-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-methylpent-1-en-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H36O3/c1-8-20(5,24-17(4)23)14-11-18-21(6,13-9-10-16(2)3)19-12-15-22(18,7)25-19/h8,10,18-19H,1,9,11-15H2,2-7H3 |
| InChI Key | LPXCZZFPSIWBHQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O3 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.59 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [5-[1,3-Dimethyl-3-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-methylpent-1-en-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b9c1a950-7f10-11ee-91cc-5d208802942c.jpg "2D Structure of [5-[1,3-Dimethyl-3-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-methylpent-1-en-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.5995 | 59.95% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5944 | 59.44% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8823 | 88.23% |
| OATP1B3 inhibitior | - | 0.2901 | 29.01% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.8888 | 88.88% |
| P-glycoprotein inhibitior | - | 0.5834 | 58.34% |
| P-glycoprotein substrate | - | 0.7458 | 74.58% |
| CYP3A4 substrate | + | 0.6769 | 67.69% |
| CYP2C9 substrate | - | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.8758 | 87.58% |
| CYP3A4 inhibition | - | 0.5566 | 55.66% |
| CYP2C9 inhibition | - | 0.7267 | 72.67% |
| CYP2C19 inhibition | - | 0.5269 | 52.69% |
| CYP2D6 inhibition | - | 0.9355 | 93.55% |
| CYP1A2 inhibition | - | 0.6212 | 62.12% |
| CYP2C8 inhibition | - | 0.6041 | 60.41% |
| CYP inhibitory promiscuity | - | 0.5959 | 59.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5537 | 55.37% |
| Eye corrosion | - | 0.9706 | 97.06% |
| Eye irritation | - | 0.7463 | 74.63% |
| Skin irritation | - | 0.5308 | 53.08% |
| Skin corrosion | - | 0.9614 | 96.14% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7277 | 72.77% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5843 | 58.43% |
| skin sensitisation | + | 0.6311 | 63.11% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5736 | 57.36% |
| Acute Oral Toxicity (c) | III | 0.6817 | 68.17% |
| Estrogen receptor binding | + | 0.6535 | 65.35% |
| Androgen receptor binding | - | 0.5549 | 55.49% |
| Thyroid receptor binding | + | 0.5695 | 56.95% |
| Glucocorticoid receptor binding | + | 0.6991 | 69.91% |
| Aromatase binding | + | 0.7455 | 74.55% |
| PPAR gamma | + | 0.6265 | 62.65% |
| Honey bee toxicity | - | 0.7043 | 70.43% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 | 97.18% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 96.77% | 97.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.51% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.93% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.52% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.17% | 96.95% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.61% | 99.35% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.16% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.36% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.34% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.46% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.87% | 97.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.05% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.98% | 91.07% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.04% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.77% | 92.62% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.27% | 91.24% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.22% | 89.05% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.90% | 97.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.81% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.71% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.13% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.00% | 95.71% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.60% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.49% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.41% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.36% | 95.89% |
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 | 73837428 |
| LOTUS | LTS0259612 |
| wikiData | Q105155386 |