1,3,5-Octatriene
| Internal ID | 6a8113f1-3bd0-4ab5-b019-8f4b760e6e67 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Olefins > Acyclic olefins > Alkatrienes |
| IUPAC Name | (3E,5E)-octa-1,3,5-triene |
| SMILES (Canonical) | CCC=CC=CC=C |
| SMILES (Isomeric) | CC/C=C/C=C/C=C |
| InChI | InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3,5-8H,1,4H2,2H3/b7-5+,8-6+ |
| InChI Key | HOXGZVUCAYFWGR-KQQUZDAGSA-N |
| Popularity | 97 references in papers |
| Molecular Formula | C8H12 |
| Molecular Weight | 108.18 g/mol |
| Exact Mass | 108.093900383 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 2.69 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | + | 0.9105 | 91.05% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.4925 | 49.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9178 | 91.78% |
| OATP1B3 inhibitior | + | 0.9525 | 95.25% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8677 | 86.77% |
| P-glycoprotein inhibitior | - | 0.9871 | 98.71% |
| P-glycoprotein substrate | - | 0.9739 | 97.39% |
| CYP3A4 substrate | - | 0.7145 | 71.45% |
| CYP2C9 substrate | - | 0.8164 | 81.64% |
| CYP2D6 substrate | - | 0.7603 | 76.03% |
| CYP3A4 inhibition | - | 0.9640 | 96.40% |
| CYP2C9 inhibition | - | 0.8917 | 89.17% |
| CYP2C19 inhibition | - | 0.8941 | 89.41% |
| CYP2D6 inhibition | - | 0.9526 | 95.26% |
| CYP1A2 inhibition | - | 0.7541 | 75.41% |
| CYP2C8 inhibition | - | 0.9655 | 96.55% |
| CYP inhibitory promiscuity | - | 0.7092 | 70.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Warning | 0.5287 | 52.87% |
| Eye corrosion | + | 0.9906 | 99.06% |
| Eye irritation | + | 0.9926 | 99.26% |
| Skin irritation | + | 0.8594 | 85.94% |
| Skin corrosion | - | 0.7738 | 77.38% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7337 | 73.37% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | + | 0.9409 | 94.09% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6361 | 63.61% |
| Acute Oral Toxicity (c) | III | 0.5133 | 51.33% |
| Estrogen receptor binding | - | 0.9150 | 91.50% |
| Androgen receptor binding | - | 0.8244 | 82.44% |
| Thyroid receptor binding | - | 0.8079 | 80.79% |
| Glucocorticoid receptor binding | - | 0.7780 | 77.80% |
| Aromatase binding | - | 0.8597 | 85.97% |
| PPAR gamma | - | 0.8179 | 81.79% |
| Honey bee toxicity | - | 0.6139 | 61.39% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8794 | 87.94% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.39% | 95.93% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.34% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.19% | 96.09% |
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