(Z)-docos-19-en-2,7,13,21-tetrayn-1-ol
| Internal ID | 1928dd0c-5f4a-4b57-84bc-5c0193e3cf09 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (Z)-docos-19-en-2,7,13,21-tetrayn-1-ol |
| SMILES (Canonical) | C#CC=CCCCCC#CCCCCC#CCCCC#CCO |
| SMILES (Isomeric) | C#C/C=C\CCCCC#CCCCCC#CCCCC#CCO |
| InChI | InChI=1S/C22H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h1,3-4,23H,5-8,11-14,17-19,22H2/b4-3- |
| InChI Key | OZOLQBVPEIWKPL-ARJAWSKDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H28O |
| Molecular Weight | 308.50 g/mol |
| Exact Mass | 308.214015512 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 4.47 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9673 | 96.73% |
| Caco-2 | - | 0.5962 | 59.62% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.3910 | 39.10% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8431 | 84.31% |
| OATP1B3 inhibitior | + | 0.9502 | 95.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.5705 | 57.05% |
| P-glycoprotein inhibitior | - | 0.7677 | 76.77% |
| P-glycoprotein substrate | - | 0.9594 | 95.94% |
| CYP3A4 substrate | - | 0.6182 | 61.82% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.7593 | 75.93% |
| CYP3A4 inhibition | - | 0.9285 | 92.85% |
| CYP2C9 inhibition | - | 0.7832 | 78.32% |
| CYP2C19 inhibition | - | 0.8713 | 87.13% |
| CYP2D6 inhibition | - | 0.9474 | 94.74% |
| CYP1A2 inhibition | - | 0.6590 | 65.90% |
| CYP2C8 inhibition | - | 0.8366 | 83.66% |
| CYP inhibitory promiscuity | - | 0.6927 | 69.27% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.5552 | 55.52% |
| Eye corrosion | + | 0.9573 | 95.73% |
| Eye irritation | - | 0.7711 | 77.11% |
| Skin irritation | + | 0.7124 | 71.24% |
| Skin corrosion | - | 0.5826 | 58.26% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6487 | 64.87% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6821 | 68.21% |
| skin sensitisation | + | 0.7637 | 76.37% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5617 | 56.17% |
| Acute Oral Toxicity (c) | III | 0.3535 | 35.35% |
| Estrogen receptor binding | + | 0.6926 | 69.26% |
| Androgen receptor binding | - | 0.6776 | 67.76% |
| Thyroid receptor binding | + | 0.7086 | 70.86% |
| Glucocorticoid receptor binding | - | 0.5220 | 52.20% |
| Aromatase binding | + | 0.7128 | 71.28% |
| PPAR gamma | + | 0.7449 | 74.49% |
| Honey bee toxicity | - | 0.9455 | 94.55% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6155 | 61.55% |
| Fish aquatic toxicity | - | 0.3830 | 38.30% |
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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 91.37% | 92.51% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.24% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.01% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.14% | 90.17% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.80% | 99.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10448021 |
| LOTUS | LTS0209238 |
| wikiData | Q105203966 |