4-Methyl-2-(2-methyl-6-methylideneocta-2,7-dienyl)furan
| Internal ID | 8889b02a-7091-46ee-9ab8-c15c17f167e8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 4-methyl-2-(2-methyl-6-methylideneocta-2,7-dienyl)furan |
| SMILES (Canonical) | CC1=COC(=C1)CC(=CCCC(=C)C=C)C |
| SMILES (Isomeric) | CC1=COC(=C1)CC(=CCCC(=C)C=C)C |
| InChI | InChI=1S/C15H20O/c1-5-12(2)7-6-8-13(3)9-15-10-14(4)11-16-15/h5,8,10-11H,1-2,6-7,9H2,3-4H3 |
| InChI Key | GTMWPFWQFHCSAQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O |
| Molecular Weight | 216.32 g/mol |
| Exact Mass | 216.151415257 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.60 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.7414 | 74.14% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Plasma membrane | 0.3462 | 34.62% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8691 | 86.91% |
| OATP1B3 inhibitior | + | 0.9346 | 93.46% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8092 | 80.92% |
| P-glycoprotein inhibitior | - | 0.9462 | 94.62% |
| P-glycoprotein substrate | - | 0.8981 | 89.81% |
| CYP3A4 substrate | - | 0.5482 | 54.82% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.7214 | 72.14% |
| CYP3A4 inhibition | - | 0.8183 | 81.83% |
| CYP2C9 inhibition | - | 0.8087 | 80.87% |
| CYP2C19 inhibition | - | 0.5344 | 53.44% |
| CYP2D6 inhibition | - | 0.8980 | 89.80% |
| CYP1A2 inhibition | + | 0.6520 | 65.20% |
| CYP2C8 inhibition | - | 0.7428 | 74.28% |
| CYP inhibitory promiscuity | + | 0.5172 | 51.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.4640 | 46.40% |
| Eye corrosion | - | 0.7294 | 72.94% |
| Eye irritation | + | 0.7622 | 76.22% |
| Skin irritation | + | 0.5852 | 58.52% |
| Skin corrosion | - | 0.9469 | 94.69% |
| Ames mutagenesis | - | 0.7270 | 72.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6503 | 65.03% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6658 | 66.58% |
| skin sensitisation | + | 0.7702 | 77.02% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5334 | 53.34% |
| Acute Oral Toxicity (c) | III | 0.8517 | 85.17% |
| Estrogen receptor binding | - | 0.8470 | 84.70% |
| Androgen receptor binding | - | 0.6064 | 60.64% |
| Thyroid receptor binding | - | 0.7457 | 74.57% |
| Glucocorticoid receptor binding | + | 0.6238 | 62.38% |
| Aromatase binding | - | 0.5415 | 54.15% |
| PPAR gamma | + | 0.7278 | 72.78% |
| Honey bee toxicity | - | 0.8830 | 88.30% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9717 | 97.17% |
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 | 97.02% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.31% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.25% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.30% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.56% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73819804 |
| LOTUS | LTS0092987 |
| wikiData | Q105019055 |