(Z)-docos-19-en-2,10,12,14,21-pentayn-1-ol
| Internal ID | efc43162-6d56-457c-86c6-006e33f8984f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (Z)-docos-19-en-2,10,12,14,21-pentayn-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/h1,3-4,23H,5-7,14-19,22H2/b4-3- |
| InChI Key | BNQBIHGDTJFABJ-ARJAWSKDSA-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 | 5.80 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9673 | 96.73% |
| Caco-2 | - | 0.5744 | 57.44% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.3910 | 39.10% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8417 | 84.17% |
| OATP1B3 inhibitior | + | 0.9502 | 95.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7850 | 78.50% |
| P-glycoprotein inhibitior | - | 0.7746 | 77.46% |
| P-glycoprotein substrate | - | 0.9149 | 91.49% |
| CYP3A4 substrate | - | 0.5587 | 55.87% |
| 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 | - | 0.7416 | 74.16% |
| CYP inhibitory promiscuity | - | 0.6927 | 69.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.5552 | 55.52% |
| Eye corrosion | + | 0.9573 | 95.73% |
| Eye irritation | - | 0.6711 | 67.11% |
| Skin irritation | + | 0.7124 | 71.24% |
| Skin corrosion | - | 0.5826 | 58.26% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4692 | 46.92% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6735 | 67.35% |
| skin sensitisation | + | 0.7637 | 76.37% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.3535 | 35.35% |
| Estrogen receptor binding | + | 0.5703 | 57.03% |
| Androgen receptor binding | - | 0.5168 | 51.68% |
| Thyroid receptor binding | + | 0.6018 | 60.18% |
| Glucocorticoid receptor binding | - | 0.5301 | 53.01% |
| Aromatase binding | + | 0.6011 | 60.11% |
| PPAR gamma | + | 0.7284 | 72.84% |
| Honey bee toxicity | - | 0.9367 | 93.67% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5134 | 51.34% |
| 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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.04% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.22% | 91.11% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 86.05% | 92.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.84% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.31% | 89.63% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.76% | 92.86% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.52% | 99.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10638233 |
| LOTUS | LTS0153004 |
| wikiData | Q104938968 |