Dodeca-2,4,10-trien-6,8-diyn-1-ol
| Internal ID | 13a94d21-4f19-421b-97fb-6f5d9fb0fcb4 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | dodeca-2,4,10-trien-6,8-diyn-1-ol |
| SMILES (Canonical) | CC=CC#CC#CC=CC=CCO |
| SMILES (Isomeric) | CC=CC#CC#CC=CC=CCO |
| InChI | InChI=1S/C12H12O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-3,8-11,13H,12H2,1H3 |
| InChI Key | NOUPECCRGPYHGL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H12O |
| Molecular Weight | 172.22 g/mol |
| Exact Mass | 172.088815002 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.67 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | - | 0.5674 | 56.74% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5183 | 51.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8470 | 84.70% |
| OATP1B3 inhibitior | + | 0.9566 | 95.66% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8549 | 85.49% |
| P-glycoprotein inhibitior | - | 0.9685 | 96.85% |
| P-glycoprotein substrate | - | 0.9354 | 93.54% |
| CYP3A4 substrate | - | 0.6150 | 61.50% |
| CYP2C9 substrate | - | 0.6050 | 60.50% |
| CYP2D6 substrate | - | 0.8110 | 81.10% |
| CYP3A4 inhibition | - | 0.9385 | 93.85% |
| CYP2C9 inhibition | - | 0.8955 | 89.55% |
| CYP2C19 inhibition | - | 0.8810 | 88.10% |
| CYP2D6 inhibition | - | 0.9698 | 96.98% |
| CYP1A2 inhibition | - | 0.6367 | 63.67% |
| CYP2C8 inhibition | - | 0.9383 | 93.83% |
| CYP inhibitory promiscuity | - | 0.8203 | 82.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.5783 | 57.83% |
| Carcinogenicity (trinary) | Non-required | 0.5562 | 55.62% |
| Eye corrosion | + | 0.9670 | 96.70% |
| Eye irritation | - | 0.5458 | 54.58% |
| Skin irritation | + | 0.8375 | 83.75% |
| Skin corrosion | + | 0.9366 | 93.66% |
| Ames mutagenesis | - | 0.5737 | 57.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7259 | 72.59% |
| Micronuclear | - | 0.8741 | 87.41% |
| Hepatotoxicity | + | 0.5053 | 50.53% |
| skin sensitisation | - | 0.5742 | 57.42% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.7083 | 70.83% |
| Acute Oral Toxicity (c) | I | 0.5449 | 54.49% |
| Estrogen receptor binding | + | 0.5696 | 56.96% |
| Androgen receptor binding | - | 0.6602 | 66.02% |
| Thyroid receptor binding | - | 0.6024 | 60.24% |
| Glucocorticoid receptor binding | + | 0.5371 | 53.71% |
| Aromatase binding | + | 0.6428 | 64.28% |
| PPAR gamma | - | 0.6230 | 62.30% |
| Honey bee toxicity | - | 0.9133 | 91.33% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.7026 | 70.26% |
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 | 86.78% | 96.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.32% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85373413 |
| LOTUS | LTS0199135 |
| wikiData | Q105182818 |