(4E,12E,23E,27E)-3-hydroxyhexatetraconta-4,12,23,27-tetraen-1,18,21,45-tetrayn-20-one
| Internal ID | fe0fa709-c5f7-46b1-9af7-70dfa35e8c3d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (4E,12E,23E,27E)-3-hydroxyhexatetraconta-4,12,23,27-tetraen-1,18,21,45-tetrayn-20-one |
| SMILES (Canonical) | C#CCCCCCCCCCCCCCCCCC=CCCC=CC#CC(=O)C#CCCCCC=CCCCCCCC=CC(C#C)O |
| SMILES (Isomeric) | C#CCCCCCCCCCCCCCCCC/C=C/CC/C=C/C#CC(=O)C#CCCCC/C=C/CCCCCC/C=C/C(C#C)O |
| InChI | InChI=1S/C46H68O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-40-43-46(48)44-41-38-35-32-29-26-23-22-24-27-30-33-36-39-42-45(47)4-2/h1-2,21,23,25-26,34,37,39,42,45,47H,5-20,22,24,27-33,35-36,38H2/b25-21+,26-23+,37-34+,42-39+ |
| InChI Key | DYDJDWQDODZXRY-FFGPNWJCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C46H68O2 |
| Molecular Weight | 653.00 g/mol |
| Exact Mass | 652.52193141 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 16.60 |
| Atomic LogP (AlogP) | 12.34 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 31 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | - | 0.8293 | 82.93% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.4973 | 49.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8173 | 81.73% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9018 | 90.18% |
| P-glycoprotein inhibitior | + | 0.7162 | 71.62% |
| P-glycoprotein substrate | - | 0.8213 | 82.13% |
| CYP3A4 substrate | + | 0.5450 | 54.50% |
| CYP2C9 substrate | - | 0.6085 | 60.85% |
| CYP2D6 substrate | - | 0.7531 | 75.31% |
| CYP3A4 inhibition | - | 0.9100 | 91.00% |
| CYP2C9 inhibition | - | 0.7375 | 73.75% |
| CYP2C19 inhibition | - | 0.8668 | 86.68% |
| CYP2D6 inhibition | - | 0.9510 | 95.10% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.6833 | 68.33% |
| CYP inhibitory promiscuity | - | 0.7294 | 72.94% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5400 | 54.00% |
| Carcinogenicity (trinary) | Non-required | 0.5962 | 59.62% |
| Eye corrosion | + | 0.9703 | 97.03% |
| Eye irritation | - | 0.8631 | 86.31% |
| Skin irritation | + | 0.7375 | 73.75% |
| Skin corrosion | - | 0.6204 | 62.04% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8702 | 87.02% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5571 | 55.71% |
| skin sensitisation | + | 0.8177 | 81.77% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.7649 | 76.49% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6543 | 65.43% |
| Acute Oral Toxicity (c) | III | 0.5150 | 51.50% |
| Estrogen receptor binding | + | 0.7733 | 77.33% |
| Androgen receptor binding | - | 0.5360 | 53.60% |
| Thyroid receptor binding | - | 0.5111 | 51.11% |
| Glucocorticoid receptor binding | + | 0.5430 | 54.30% |
| Aromatase binding | + | 0.5935 | 59.35% |
| PPAR gamma | + | 0.5407 | 54.07% |
| Honey bee toxicity | - | 0.8277 | 82.77% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.6747 | 67.47% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.09% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.39% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.09% | 91.11% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 90.30% | 92.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.42% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.26% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.87% | 95.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.51% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.31% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.73% | 94.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.64% | 89.34% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.54% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.10% | 97.21% |
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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| PubChem | 101925296 |
| LOTUS | LTS0217365 |
| wikiData | Q104991328 |