2,5-Octadien-1-ol
| Internal ID | 47aef531-cb70-4635-8996-ff246ff7d4da |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (2E,5E)-octa-2,5-dien-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h3-4,6-7,9H,2,5,8H2,1H3/b4-3+,7-6+ |
| InChI Key | INXWZSVGTHMNEU-FZWLCVONSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H14O |
| Molecular Weight | 126.20 g/mol |
| Exact Mass | 126.104465066 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.89 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 83861-75-0 |
| RefChem:83019 |
| (2E,5E)-octa-2,5-dien-1-ol |
| AC1O5U4R |
| SCHEMBL875159 |
| CHEBI:172016 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9839 | 98.39% |
| Caco-2 | + | 0.9361 | 93.61% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.5591 | 55.91% |
| OATP2B1 inhibitior | - | 0.8673 | 86.73% |
| OATP1B1 inhibitior | + | 0.8262 | 82.62% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9010 | 90.10% |
| P-glycoprotein inhibitior | - | 0.9847 | 98.47% |
| P-glycoprotein substrate | - | 0.9786 | 97.86% |
| CYP3A4 substrate | - | 0.7648 | 76.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7528 | 75.28% |
| CYP3A4 inhibition | - | 0.9388 | 93.88% |
| CYP2C9 inhibition | - | 0.8891 | 88.91% |
| CYP2C19 inhibition | - | 0.8931 | 89.31% |
| CYP2D6 inhibition | - | 0.9421 | 94.21% |
| CYP1A2 inhibition | - | 0.6559 | 65.59% |
| CYP2C8 inhibition | - | 0.9745 | 97.45% |
| CYP inhibitory promiscuity | - | 0.7102 | 71.02% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5100 | 51.00% |
| Carcinogenicity (trinary) | Non-required | 0.5329 | 53.29% |
| Eye corrosion | + | 0.9191 | 91.91% |
| Eye irritation | + | 0.9945 | 99.45% |
| Skin irritation | + | 0.7438 | 74.38% |
| Skin corrosion | - | 0.8467 | 84.67% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7301 | 73.01% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | + | 0.7229 | 72.29% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6903 | 69.03% |
| Acute Oral Toxicity (c) | III | 0.7636 | 76.36% |
| Estrogen receptor binding | - | 0.9379 | 93.79% |
| Androgen receptor binding | - | 0.9399 | 93.99% |
| Thyroid receptor binding | - | 0.8072 | 80.72% |
| Glucocorticoid receptor binding | - | 0.7280 | 72.80% |
| Aromatase binding | - | 0.9172 | 91.72% |
| PPAR gamma | - | 0.7915 | 79.15% |
| Honey bee toxicity | - | 0.9848 | 98.48% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.3781 | 37.81% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.61% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.73% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.40% | 98.95% |
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