2,4,6-Octatriene, 3,4-dimethyl-
| Internal ID | 3f3d2c1f-f5a1-47ef-820c-30feb9318872 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons |
| IUPAC Name | (2E,4E,6E)-3,4-dimethylocta-2,4,6-triene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16/c1-5-7-8-10(4)9(3)6-2/h5-8H,1-4H3/b7-5+,9-6+,10-8+ |
| InChI Key | WGAUMWNVHAMGJF-AGPUZOHGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H16 |
| Molecular Weight | 136.23 g/mol |
| Exact Mass | 136.125200510 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.48 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| (2E,4E,6E)-3,4-Dimethyl-2,4,6-octatriene |
| WGAUMWNVHAMGJF-AGPUZOHGSA-N |
| DB-246822 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9907 | 99.07% |
| Caco-2 | + | 0.9147 | 91.47% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5360 | 53.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9200 | 92.00% |
| OATP1B3 inhibitior | + | 0.9600 | 96.00% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7796 | 77.96% |
| P-glycoprotein inhibitior | - | 0.9891 | 98.91% |
| P-glycoprotein substrate | - | 0.9689 | 96.89% |
| CYP3A4 substrate | - | 0.7069 | 70.69% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.7944 | 79.44% |
| CYP3A4 inhibition | - | 0.9225 | 92.25% |
| CYP2C9 inhibition | - | 0.9197 | 91.97% |
| CYP2C19 inhibition | - | 0.9040 | 90.40% |
| CYP2D6 inhibition | - | 0.9227 | 92.27% |
| CYP1A2 inhibition | - | 0.8777 | 87.77% |
| CYP2C8 inhibition | - | 0.9860 | 98.60% |
| CYP inhibitory promiscuity | - | 0.6776 | 67.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6983 | 69.83% |
| Carcinogenicity (trinary) | Warning | 0.5815 | 58.15% |
| Eye corrosion | + | 0.9310 | 93.10% |
| Eye irritation | + | 0.9848 | 98.48% |
| Skin irritation | + | 0.8578 | 85.78% |
| Skin corrosion | - | 0.6632 | 66.32% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5949 | 59.49% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | + | 0.8962 | 89.62% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.6539 | 65.39% |
| Nephrotoxicity | + | 0.6712 | 67.12% |
| Acute Oral Toxicity (c) | III | 0.7827 | 78.27% |
| Estrogen receptor binding | - | 0.9635 | 96.35% |
| Androgen receptor binding | - | 0.9033 | 90.33% |
| Thyroid receptor binding | - | 0.8518 | 85.18% |
| Glucocorticoid receptor binding | - | 0.8891 | 88.91% |
| Aromatase binding | - | 0.8839 | 88.39% |
| PPAR gamma | - | 0.9325 | 93.25% |
| Honey bee toxicity | - | 0.8849 | 88.49% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8097 | 80.97% |
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 |
|---|---|---|---|---|
| No predicted targets yet! | ||||
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