(1E)-1-methyl-5-methylidene-8-propan-2-ylcyclodeca-1,6-diene
| Internal ID | d8496f25-f848-4ace-af57-b3e3be8a4128 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | (1E)-1-methyl-5-methylidene-8-propan-2-ylcyclodeca-1,6-diene |
| SMILES (Canonical) | CC1=CCCC(=C)C=CC(CC1)C(C)C |
| SMILES (Isomeric) | C/C/1=C\CCC(=C)C=CC(CC1)C(C)C |
| InChI | InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8?,14-7+ |
| InChI Key | GAIBLDCXCZKKJE-NWYXHMAXSA-N |
| Popularity | 136 references in papers |
| Molecular Formula | C15H24 |
| Molecular Weight | 204.35 g/mol |
| Exact Mass | 204.187800766 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.89 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| (1E,6E)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene |
| 37839-63-7 |
| F82396 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.8959 | 89.59% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Lysosomes | 0.4651 | 46.51% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9618 | 96.18% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7425 | 74.25% |
| P-glycoprotein inhibitior | - | 0.9497 | 94.97% |
| P-glycoprotein substrate | - | 0.8867 | 88.67% |
| CYP3A4 substrate | - | 0.5573 | 55.73% |
| CYP2C9 substrate | - | 0.8164 | 81.64% |
| CYP2D6 substrate | - | 0.7751 | 77.51% |
| CYP3A4 inhibition | - | 0.9422 | 94.22% |
| CYP2C9 inhibition | - | 0.8228 | 82.28% |
| CYP2C19 inhibition | - | 0.7961 | 79.61% |
| CYP2D6 inhibition | - | 0.9409 | 94.09% |
| CYP1A2 inhibition | - | 0.6853 | 68.53% |
| CYP2C8 inhibition | - | 0.8543 | 85.43% |
| CYP inhibitory promiscuity | - | 0.7758 | 77.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Warning | 0.5024 | 50.24% |
| Eye corrosion | + | 0.5274 | 52.74% |
| Eye irritation | + | 0.5672 | 56.72% |
| Skin irritation | + | 0.7425 | 74.25% |
| Skin corrosion | - | 0.9779 | 97.79% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3620 | 36.20% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5300 | 53.00% |
| skin sensitisation | + | 0.8987 | 89.87% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6717 | 67.17% |
| Acute Oral Toxicity (c) | III | 0.8141 | 81.41% |
| Estrogen receptor binding | - | 0.9607 | 96.07% |
| Androgen receptor binding | - | 0.8279 | 82.79% |
| Thyroid receptor binding | - | 0.6842 | 68.42% |
| Glucocorticoid receptor binding | - | 0.7441 | 74.41% |
| Aromatase binding | - | 0.9074 | 90.74% |
| PPAR gamma | - | 0.8182 | 81.82% |
| Honey bee toxicity | - | 0.8608 | 86.08% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 92.74% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.64% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.30% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.74% | 96.47% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.76% | 97.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.73% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.14% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.13% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.45% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.33% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.89% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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