(Z,2R)-2-hydroxytetracos-21-en-3,12,14,16,23-pentaynoic acid
| Internal ID | c37dd6ce-7e33-4e48-8ec6-502c467fe905 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids |
| IUPAC Name | (Z,2R)-2-hydroxytetracos-21-en-3,12,14,16,23-pentaynoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(25)24(26)27/h1,3-4,23,25H,5-7,14-20H2,(H,26,27)/b4-3-/t23-/m1/s1 |
| InChI Key | QTBVJKDCVFGFAY-GYLQWBMOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H26O3 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 3.54 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8655 | 86.55% |
| Caco-2 | - | 0.8217 | 82.17% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6932 | 69.32% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8378 | 83.78% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8403 | 84.03% |
| P-glycoprotein inhibitior | - | 0.6312 | 63.12% |
| P-glycoprotein substrate | - | 0.8960 | 89.60% |
| CYP3A4 substrate | - | 0.5349 | 53.49% |
| CYP2C9 substrate | - | 0.7923 | 79.23% |
| CYP2D6 substrate | - | 0.8451 | 84.51% |
| CYP3A4 inhibition | - | 0.9100 | 91.00% |
| CYP2C9 inhibition | - | 0.7081 | 70.81% |
| CYP2C19 inhibition | - | 0.8759 | 87.59% |
| CYP2D6 inhibition | - | 0.9473 | 94.73% |
| CYP1A2 inhibition | - | 0.7477 | 74.77% |
| CYP2C8 inhibition | - | 0.7379 | 73.79% |
| CYP inhibitory promiscuity | - | 0.8920 | 89.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6942 | 69.42% |
| Carcinogenicity (trinary) | Non-required | 0.6489 | 64.89% |
| Eye corrosion | + | 0.7238 | 72.38% |
| Eye irritation | - | 0.7985 | 79.85% |
| Skin irritation | - | 0.5128 | 51.28% |
| Skin corrosion | - | 0.7852 | 78.52% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5304 | 53.04% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.7071 | 70.71% |
| skin sensitisation | + | 0.6220 | 62.20% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.7878 | 78.78% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6798 | 67.98% |
| Acute Oral Toxicity (c) | III | 0.7595 | 75.95% |
| Estrogen receptor binding | + | 0.6492 | 64.92% |
| Androgen receptor binding | - | 0.5134 | 51.34% |
| Thyroid receptor binding | + | 0.5948 | 59.48% |
| Glucocorticoid receptor binding | + | 0.5437 | 54.37% |
| Aromatase binding | + | 0.5820 | 58.20% |
| PPAR gamma | + | 0.6625 | 66.25% |
| Honey bee toxicity | - | 0.9195 | 91.95% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5024 | 50.24% |
| Fish aquatic toxicity | + | 0.8547 | 85.47% |
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 | 93.83% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.93% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.89% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.00% | 96.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.50% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.64% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.61% | 91.11% |
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 | 162882588 |
| LOTUS | LTS0231298 |
| wikiData | Q105227558 |