Bolineol
| Internal ID | c2c900be-d666-4839-bc38-e2d5dcb32b37 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | methyl (3Z,5E)-2-(hydroxymethyl)-3-methyl-6-phenylhexa-3,5-dienoate |
| SMILES (Canonical) | CC(=CC=CC1=CC=CC=C1)C(CO)C(=O)OC |
| SMILES (Isomeric) | C/C(=C/C=C/C1=CC=CC=C1)/C(CO)C(=O)OC |
| InChI | InChI=1S/C15H18O3/c1-12(14(11-16)15(17)18-2)7-6-10-13-8-4-3-5-9-13/h3-10,14,16H,11H2,1-2H3/b10-6+,12-7- |
| InChI Key | OPZOWDBOKUGKIA-NGSBCVAZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18O3 |
| Molecular Weight | 246.30 g/mol |
| Exact Mass | 246.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.9068 | 90.68% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7500 | 75.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9310 | 93.10% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6775 | 67.75% |
| P-glycoprotein inhibitior | - | 0.9264 | 92.64% |
| P-glycoprotein substrate | - | 0.8730 | 87.30% |
| CYP3A4 substrate | - | 0.5764 | 57.64% |
| CYP2C9 substrate | - | 0.8123 | 81.23% |
| CYP2D6 substrate | - | 0.8787 | 87.87% |
| CYP3A4 inhibition | - | 0.9208 | 92.08% |
| CYP2C9 inhibition | - | 0.9140 | 91.40% |
| CYP2C19 inhibition | - | 0.8241 | 82.41% |
| CYP2D6 inhibition | - | 0.9200 | 92.00% |
| CYP1A2 inhibition | - | 0.7706 | 77.06% |
| CYP2C8 inhibition | - | 0.8043 | 80.43% |
| CYP inhibitory promiscuity | - | 0.7709 | 77.09% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6428 | 64.28% |
| Carcinogenicity (trinary) | Non-required | 0.7868 | 78.68% |
| Eye corrosion | - | 0.9148 | 91.48% |
| Eye irritation | - | 0.7521 | 75.21% |
| Skin irritation | - | 0.5808 | 58.08% |
| Skin corrosion | - | 0.9830 | 98.30% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7249 | 72.49% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.7537 | 75.37% |
| skin sensitisation | + | 0.5509 | 55.09% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4875 | 48.75% |
| Acute Oral Toxicity (c) | III | 0.7963 | 79.63% |
| Estrogen receptor binding | + | 0.5287 | 52.87% |
| Androgen receptor binding | - | 0.7069 | 70.69% |
| Thyroid receptor binding | - | 0.8527 | 85.27% |
| Glucocorticoid receptor binding | - | 0.9100 | 91.00% |
| Aromatase binding | - | 0.5103 | 51.03% |
| PPAR gamma | - | 0.6032 | 60.32% |
| Honey bee toxicity | - | 0.9289 | 92.89% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9453 | 94.53% |
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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.41% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.51% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.73% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.81% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.50% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.37% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.55% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.54% | 99.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.20% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.76% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.08% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 83.09% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.31% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585765 |
| LOTUS | LTS0113693 |
| wikiData | Q77491161 |