1,6-Octadiene, 3,3,7-trimethyl-
| Internal ID | ec6ffc24-7261-47d3-8253-2295d8afd1be |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | 3,3,7-trimethylocta-1,6-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H20/c1-6-11(4,5)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3 |
| InChI Key | BCDJCVRHBXSSQH-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C11H20 |
| Molecular Weight | 152.28 g/mol |
| Exact Mass | 152.156500638 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.95 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 1,6-Octadiene, 3,3,7-trimethyl- |
| DTXSID70450755 |
| RefChem:221641 |
| DTXCID20401575 |
| SCHEMBL9643890 |
| SCHEMBL10603830 |
| SCHEMBL28184173 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | + | 0.8491 | 84.91% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Nucleus | 0.6663 | 66.63% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9449 | 94.49% |
| OATP1B3 inhibitior | + | 0.8892 | 88.92% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8312 | 83.12% |
| P-glycoprotein inhibitior | - | 0.9829 | 98.29% |
| P-glycoprotein substrate | - | 0.9727 | 97.27% |
| CYP3A4 substrate | - | 0.6484 | 64.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7625 | 76.25% |
| CYP3A4 inhibition | - | 0.9256 | 92.56% |
| CYP2C9 inhibition | - | 0.8865 | 88.65% |
| CYP2C19 inhibition | - | 0.8749 | 87.49% |
| CYP2D6 inhibition | - | 0.9376 | 93.76% |
| CYP1A2 inhibition | - | 0.8146 | 81.46% |
| CYP2C8 inhibition | - | 0.9762 | 97.62% |
| CYP inhibitory promiscuity | - | 0.7429 | 74.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5100 | 51.00% |
| Carcinogenicity (trinary) | Warning | 0.5203 | 52.03% |
| Eye corrosion | + | 0.6160 | 61.60% |
| Eye irritation | + | 0.9867 | 98.67% |
| Skin irritation | + | 0.8613 | 86.13% |
| Skin corrosion | - | 0.9588 | 95.88% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6598 | 65.98% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5299 | 52.99% |
| skin sensitisation | + | 0.9320 | 93.20% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6415 | 64.15% |
| Acute Oral Toxicity (c) | III | 0.8415 | 84.15% |
| Estrogen receptor binding | - | 0.9390 | 93.90% |
| Androgen receptor binding | - | 0.8893 | 88.93% |
| Thyroid receptor binding | - | 0.9139 | 91.39% |
| Glucocorticoid receptor binding | - | 0.8058 | 80.58% |
| Aromatase binding | - | 0.9044 | 90.44% |
| PPAR gamma | - | 0.8743 | 87.43% |
| Honey bee toxicity | - | 0.7927 | 79.27% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.18% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.40% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.81% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.48% | 94.73% |
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