3-[6-(Furan-3-yl)-3-methylhex-3-enyl]-2-methyl-4-propan-2-ylcyclopent-2-en-1-one
| Internal ID | 27a101cc-1586-44ee-8a2b-323f1dc60692 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-[6-(furan-3-yl)-3-methylhex-3-enyl]-2-methyl-4-propan-2-ylcyclopent-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O2/c1-14(2)19-12-20(21)16(4)18(19)9-8-15(3)6-5-7-17-10-11-22-13-17/h6,10-11,13-14,19H,5,7-9,12H2,1-4H3 |
| InChI Key | ZVHLCWDOBXXLQC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O2 |
| Molecular Weight | 300.40 g/mol |
| Exact Mass | 300.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 30.20 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.50 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 3-[6-(Furan-3-yl)-3-methylhex-3-enyl]-2-methyl-4-propan-2-ylcyclopent-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-6-furan-3-yl-3-methylhex-3-enyl-2-methyl-4-propan-2-ylcyclopent-2-en-1-one.jpg "2D Structure of 3-[6-(Furan-3-yl)-3-methylhex-3-enyl]-2-methyl-4-propan-2-ylcyclopent-2-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.7765 | 77.65% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5689 | 56.89% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.8139 | 81.39% |
| OATP1B3 inhibitior | + | 0.9232 | 92.32% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8946 | 89.46% |
| P-glycoprotein inhibitior | - | 0.4842 | 48.42% |
| P-glycoprotein substrate | - | 0.6135 | 61.35% |
| CYP3A4 substrate | + | 0.5651 | 56.51% |
| CYP2C9 substrate | - | 0.5929 | 59.29% |
| CYP2D6 substrate | - | 0.8479 | 84.79% |
| CYP3A4 inhibition | - | 0.7647 | 76.47% |
| CYP2C9 inhibition | - | 0.8092 | 80.92% |
| CYP2C19 inhibition | - | 0.5438 | 54.38% |
| CYP2D6 inhibition | - | 0.9045 | 90.45% |
| CYP1A2 inhibition | + | 0.5873 | 58.73% |
| CYP2C8 inhibition | - | 0.8499 | 84.99% |
| CYP inhibitory promiscuity | - | 0.5531 | 55.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5637 | 56.37% |
| Eye corrosion | - | 0.9374 | 93.74% |
| Eye irritation | - | 0.8998 | 89.98% |
| Skin irritation | + | 0.5246 | 52.46% |
| Skin corrosion | - | 0.9518 | 95.18% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9109 | 91.09% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6281 | 62.81% |
| skin sensitisation | + | 0.6900 | 69.00% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.6175 | 61.75% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7231 | 72.31% |
| Acute Oral Toxicity (c) | III | 0.6074 | 60.74% |
| Estrogen receptor binding | - | 0.6523 | 65.23% |
| Androgen receptor binding | + | 0.5576 | 55.76% |
| Thyroid receptor binding | - | 0.5624 | 56.24% |
| Glucocorticoid receptor binding | - | 0.5408 | 54.08% |
| Aromatase binding | - | 0.7108 | 71.08% |
| PPAR gamma | + | 0.6969 | 69.69% |
| Honey bee toxicity | - | 0.8398 | 83.98% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9738 | 97.38% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.39% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.82% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.52% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.95% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.04% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.94% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.82% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.09% | 93.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.64% | 85.14% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 87.19% | 92.51% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.80% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.52% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.32% | 97.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.17% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.41% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.24% | 93.31% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.59% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73098613 |
| LOTUS | LTS0184816 |
| wikiData | Q105384302 |