Docosa-4,13,19-trien-2,9,11,21-tetrayn-1-ol
| Internal ID | db5caefe-56fb-4a34-913f-511f16a7ffb3 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | docosa-4,13,19-trien-2,9,11,21-tetrayn-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h1,3-4,9-10,18-19,23H,5-8,15-17,22H2 |
| InChI Key | XCLAUSBLXUZFRL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H24O |
| Molecular Weight | 304.40 g/mol |
| Exact Mass | 304.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.02 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9779 | 97.79% |
| Caco-2 | - | 0.5862 | 58.62% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.3749 | 37.49% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8435 | 84.35% |
| OATP1B3 inhibitior | + | 0.9515 | 95.15% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7198 | 71.98% |
| P-glycoprotein inhibitior | - | 0.7388 | 73.88% |
| P-glycoprotein substrate | - | 0.8984 | 89.84% |
| CYP3A4 substrate | - | 0.5412 | 54.12% |
| 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 | - | 0.7538 | 75.38% |
| 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 | - | 0.8232 | 82.32% |
| Skin irritation | + | 0.8370 | 83.70% |
| Skin corrosion | + | 0.7535 | 75.35% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7369 | 73.69% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6696 | 66.96% |
| skin sensitisation | + | 0.6505 | 65.05% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.4645 | 46.45% |
| Acute Oral Toxicity (c) | I | 0.3727 | 37.27% |
| Estrogen receptor binding | + | 0.7802 | 78.02% |
| Androgen receptor binding | - | 0.5645 | 56.45% |
| Thyroid receptor binding | + | 0.6665 | 66.65% |
| Glucocorticoid receptor binding | - | 0.5083 | 50.83% |
| Aromatase binding | + | 0.6332 | 63.32% |
| PPAR gamma | + | 0.8418 | 84.18% |
| Honey bee toxicity | - | 0.8955 | 89.55% |
| Biodegradation | - | 0.7250 | 72.50% |
| 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 | 85.24% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.40% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.33% | 96.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.84% | 83.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85108137 |
| LOTUS | LTS0002970 |
| wikiData | Q105325218 |