6-(5-Ethyl-6-methylhept-3-en-2-yl)-3a-methoxy-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one
| Internal ID | 4917fd54-a9c3-4fd0-b2f1-48b020663024 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 6-(5-ethyl-6-methylhept-3-en-2-yl)-3a-methoxy-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H36O3/c1-7-17(15(2)3)9-8-16(4)18-10-11-19-20-14-21(24)26-23(20,25-6)13-12-22(18,19)5/h8-9,14-19H,7,10-13H2,1-6H3 |
| InChI Key | NXGGSWGPPXFCIU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H36O3 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.51 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 6-(5-Ethyl-6-methylhept-3-en-2-yl)-3a-methoxy-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/b0dabf60-832c-11ee-8ca1-d3f69994e682.jpg "2D Structure of 6-(5-Ethyl-6-methylhept-3-en-2-yl)-3a-methoxy-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.7089 | 70.89% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5873 | 58.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8419 | 84.19% |
| OATP1B3 inhibitior | + | 0.9766 | 97.66% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.7073 | 70.73% |
| P-glycoprotein inhibitior | - | 0.4317 | 43.17% |
| P-glycoprotein substrate | - | 0.5796 | 57.96% |
| CYP3A4 substrate | + | 0.6286 | 62.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8971 | 89.71% |
| CYP3A4 inhibition | - | 0.6288 | 62.88% |
| CYP2C9 inhibition | - | 0.7272 | 72.72% |
| CYP2C19 inhibition | - | 0.5348 | 53.48% |
| CYP2D6 inhibition | - | 0.9308 | 93.08% |
| CYP1A2 inhibition | - | 0.6429 | 64.29% |
| CYP2C8 inhibition | - | 0.7033 | 70.33% |
| CYP inhibitory promiscuity | - | 0.5890 | 58.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5586 | 55.86% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | - | 0.9690 | 96.90% |
| Skin irritation | - | 0.5959 | 59.59% |
| Skin corrosion | - | 0.9446 | 94.46% |
| Ames mutagenesis | - | 0.7264 | 72.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6893 | 68.93% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5714 | 57.14% |
| skin sensitisation | - | 0.6443 | 64.43% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6555 | 65.55% |
| Acute Oral Toxicity (c) | III | 0.5151 | 51.51% |
| Estrogen receptor binding | + | 0.8358 | 83.58% |
| Androgen receptor binding | + | 0.7142 | 71.42% |
| Thyroid receptor binding | + | 0.7132 | 71.32% |
| Glucocorticoid receptor binding | + | 0.6546 | 65.46% |
| Aromatase binding | - | 0.5440 | 54.40% |
| PPAR gamma | + | 0.6868 | 68.68% |
| Honey bee toxicity | - | 0.7974 | 79.74% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.58% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.05% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.94% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.13% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.44% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.11% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.63% | 97.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 89.27% | 95.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.87% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.21% | 96.43% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.89% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.56% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.21% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.44% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.42% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.31% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.94% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.85% | 90.71% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.25% | 99.18% |
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 | 72733129 |
| LOTUS | LTS0160567 |
| wikiData | Q105187165 |