Docosa-4,19-dien-2,9,11,13,21-pentayn-1-ol
| Internal ID | d2ff3447-caca-4af4-8726-9b374dd5ed65 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | docosa-4,19-dien-2,9,11,13,21-pentayn-1-ol |
| SMILES (Canonical) | C#CC=CCCCCC#CC#CC#CCCCC=CC#CCO |
| SMILES (Isomeric) | C#CC=CCCCCC#CC#CC#CCCCC=CC#CCO |
| InChI | InChI=1S/C22H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h1,3-4,18-19,23H,5-8,15-17,22H2 |
| InChI Key | VWHUYEBWDMFMLW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O |
| Molecular Weight | 302.40 g/mol |
| Exact Mass | 302.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 3.47 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9779 | 97.79% |
| Caco-2 | - | 0.5566 | 55.66% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.3749 | 37.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8067 | 80.67% |
| OATP1B3 inhibitior | + | 0.9515 | 95.15% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8206 | 82.06% |
| P-glycoprotein inhibitior | - | 0.7396 | 73.96% |
| P-glycoprotein substrate | - | 0.9027 | 90.27% |
| CYP3A4 substrate | - | 0.5425 | 54.25% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.7593 | 75.93% |
| CYP3A4 inhibition | - | 0.9326 | 93.26% |
| CYP2C9 inhibition | - | 0.8303 | 83.03% |
| CYP2C19 inhibition | - | 0.8682 | 86.82% |
| CYP2D6 inhibition | - | 0.9586 | 95.86% |
| CYP1A2 inhibition | - | 0.6212 | 62.12% |
| CYP2C8 inhibition | - | 0.7177 | 71.77% |
| CYP inhibitory promiscuity | - | 0.6999 | 69.99% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5200 | 52.00% |
| Carcinogenicity (trinary) | Non-required | 0.4761 | 47.61% |
| Eye corrosion | + | 0.9777 | 97.77% |
| Eye irritation | - | 0.7211 | 72.11% |
| Skin irritation | + | 0.8370 | 83.70% |
| Skin corrosion | + | 0.7535 | 75.35% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4629 | 46.29% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6696 | 66.96% |
| skin sensitisation | + | 0.6505 | 65.05% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.4516 | 45.16% |
| Acute Oral Toxicity (c) | I | 0.3727 | 37.27% |
| Estrogen receptor binding | + | 0.6732 | 67.32% |
| Androgen receptor binding | - | 0.4812 | 48.12% |
| Thyroid receptor binding | + | 0.6686 | 66.86% |
| Glucocorticoid receptor binding | - | 0.5386 | 53.86% |
| Aromatase binding | + | 0.5666 | 56.66% |
| PPAR gamma | + | 0.7879 | 78.79% |
| Honey bee toxicity | - | 0.8853 | 88.53% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5855 | 58.55% |
| Fish aquatic toxicity | - | 0.6212 | 62.12% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.49% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.16% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.29% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.62% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.52% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85086782 |
| LOTUS | LTS0122471 |
| wikiData | Q105298097 |