1-Methyl-4-(6-methylhept-5-en-2-ylidene)-7-oxabicyclo[4.1.0]heptane
| Internal ID | 66f1dd88-0307-446f-a50c-00bfec326dcd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1-methyl-4-(6-methylhept-5-en-2-ylidene)-7-oxabicyclo[4.1.0]heptane |
| SMILES (Canonical) | CC(=CCCC(=C1CCC2(C(C1)O2)C)C)C |
| SMILES (Isomeric) | CC(=CCCC(=C1CCC2(C(C1)O2)C)C)C |
| InChI | InChI=1S/C15H24O/c1-11(2)6-5-7-12(3)13-8-9-15(4)14(10-13)16-15/h6,14H,5,7-10H2,1-4H3 |
| InChI Key | UFBLHNHPWIIREM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 12.50 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.39 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 1-Methyl-4-(6-methylhept-5-en-2-ylidene)-7-oxabicyclo[4.1.0]heptane](https://plantaedb.com/storage/docs/compounds/2023/11/1-methyl-4-6-methylhept-5-en-2-ylidene-7-oxabicyclo410heptane.jpg "2D Structure of 1-Methyl-4-(6-methylhept-5-en-2-ylidene)-7-oxabicyclo[4.1.0]heptane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.8916 | 89.16% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4401 | 44.01% |
| OATP2B1 inhibitior | - | 0.8505 | 85.05% |
| OATP1B1 inhibitior | + | 0.9139 | 91.39% |
| OATP1B3 inhibitior | + | 0.9527 | 95.27% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5600 | 56.00% |
| P-glycoprotein inhibitior | - | 0.9413 | 94.13% |
| P-glycoprotein substrate | - | 0.8950 | 89.50% |
| CYP3A4 substrate | + | 0.5133 | 51.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7015 | 70.15% |
| CYP3A4 inhibition | - | 0.9148 | 91.48% |
| CYP2C9 inhibition | - | 0.5287 | 52.87% |
| CYP2C19 inhibition | - | 0.5137 | 51.37% |
| CYP2D6 inhibition | - | 0.9276 | 92.76% |
| CYP1A2 inhibition | + | 0.5935 | 59.35% |
| CYP2C8 inhibition | - | 0.8597 | 85.97% |
| CYP inhibitory promiscuity | - | 0.7749 | 77.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.5713 | 57.13% |
| Eye corrosion | - | 0.9158 | 91.58% |
| Eye irritation | + | 0.6918 | 69.18% |
| Skin irritation | + | 0.5969 | 59.69% |
| Skin corrosion | - | 0.9620 | 96.20% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6536 | 65.36% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.8349 | 83.49% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5861 | 58.61% |
| Acute Oral Toxicity (c) | III | 0.7964 | 79.64% |
| Estrogen receptor binding | - | 0.8132 | 81.32% |
| Androgen receptor binding | - | 0.5106 | 51.06% |
| Thyroid receptor binding | - | 0.7639 | 76.39% |
| Glucocorticoid receptor binding | - | 0.5164 | 51.64% |
| Aromatase binding | - | 0.7387 | 73.87% |
| PPAR gamma | + | 0.6171 | 61.71% |
| Honey bee toxicity | - | 0.8459 | 84.59% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9379 | 93.79% |
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 | 97.90% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.83% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.40% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.79% | 94.45% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.23% | 97.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.34% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.27% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.66% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.48% | 95.50% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.98% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.94% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.28% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74051488 |
| LOTUS | LTS0175030 |
| wikiData | Q105271346 |