(1Z,5E)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene
| Internal ID | 64d0e9ce-7142-4f87-ac58-378c2d23fada |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1Z,5E)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene |
| SMILES (Canonical) | CC1=CCC(C=CCC(=C)CCC1)(C)C |
| SMILES (Isomeric) | C/C/1=C/CC(/C=C/CC(=C)CCC1)(C)C |
| InChI | InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3/b11-6+,14-10- |
| InChI Key | HAVYZKHVTLAPDZ-RCHZWEEESA-N |
| Popularity | 2 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 | 4.80 |
| Atomic LogP (AlogP) | 5.04 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | + | 0.9542 | 95.42% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.6135 | 61.35% |
| OATP2B1 inhibitior | - | 0.8523 | 85.23% |
| OATP1B1 inhibitior | + | 0.9220 | 92.20% |
| OATP1B3 inhibitior | + | 0.9265 | 92.65% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9016 | 90.16% |
| P-glycoprotein inhibitior | - | 0.9485 | 94.85% |
| P-glycoprotein substrate | - | 0.9230 | 92.30% |
| CYP3A4 substrate | - | 0.5115 | 51.15% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.7848 | 78.48% |
| CYP3A4 inhibition | - | 0.8953 | 89.53% |
| CYP2C9 inhibition | - | 0.7430 | 74.30% |
| CYP2C19 inhibition | - | 0.7356 | 73.56% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.7590 | 75.90% |
| CYP2C8 inhibition | - | 0.8482 | 84.82% |
| CYP inhibitory promiscuity | - | 0.7893 | 78.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6500 | 65.00% |
| Carcinogenicity (trinary) | Warning | 0.5069 | 50.69% |
| Eye corrosion | - | 0.6668 | 66.68% |
| Eye irritation | + | 0.9343 | 93.43% |
| Skin irritation | + | 0.6623 | 66.23% |
| Skin corrosion | - | 0.9847 | 98.47% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7247 | 72.47% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | + | 0.8828 | 88.28% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4553 | 45.53% |
| Acute Oral Toxicity (c) | III | 0.7989 | 79.89% |
| Estrogen receptor binding | - | 0.9085 | 90.85% |
| Androgen receptor binding | - | 0.9095 | 90.95% |
| Thyroid receptor binding | - | 0.7536 | 75.36% |
| Glucocorticoid receptor binding | - | 0.7578 | 75.78% |
| Aromatase binding | - | 0.6206 | 62.06% |
| PPAR gamma | - | 0.6636 | 66.36% |
| Honey bee toxicity | - | 0.9151 | 91.51% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9972 | 99.72% |
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 | 92.82% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.77% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.27% | 86.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.75% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.44% | 98.95% |
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