Hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20-diol
| Internal ID | 82237e44-0adc-4f83-b132-2479e57058e3 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20-diol |
| SMILES (Canonical) | C#CCC=CCCCCCCCCCCCCCC=CCCC=CC#CC(C#CCCCCC=CCCCCCCC=CC(C#C)O)O |
| SMILES (Isomeric) | C#CCC=CCCCCCCCCCCCCCC=CCCC=CC#CC(C#CCCCCC=CCCCCCCC=CC(C#C)O)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/h1-2,6-7,21,23,25-26,34,37,39,42,45-48H,5,8-20,22,24,27-33,35-36,38H2 |
| InChI Key | CATYZHATIYNLHS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H68O2 |
| Molecular Weight | 653.00 g/mol |
| Exact Mass | 652.52193141 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 15.00 |
| Atomic LogP (AlogP) | 11.90 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 30 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9586 | 95.86% |
| Caco-2 | - | 0.8298 | 82.98% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5171 | 51.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8351 | 83.51% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9207 | 92.07% |
| P-glycoprotein inhibitior | + | 0.6995 | 69.95% |
| P-glycoprotein substrate | - | 0.7534 | 75.34% |
| CYP3A4 substrate | + | 0.5524 | 55.24% |
| CYP2C9 substrate | - | 0.6095 | 60.95% |
| CYP2D6 substrate | - | 0.7375 | 73.75% |
| CYP3A4 inhibition | - | 0.8675 | 86.75% |
| CYP2C9 inhibition | - | 0.7073 | 70.73% |
| CYP2C19 inhibition | - | 0.8378 | 83.78% |
| CYP2D6 inhibition | - | 0.9471 | 94.71% |
| CYP1A2 inhibition | - | 0.6135 | 61.35% |
| CYP2C8 inhibition | + | 0.5252 | 52.52% |
| CYP inhibitory promiscuity | - | 0.5258 | 52.58% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5300 | 53.00% |
| Carcinogenicity (trinary) | Non-required | 0.5405 | 54.05% |
| Eye corrosion | + | 0.9050 | 90.50% |
| Eye irritation | - | 0.8747 | 87.47% |
| Skin irritation | + | 0.6030 | 60.30% |
| Skin corrosion | - | 0.5844 | 58.44% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7985 | 79.85% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5912 | 59.12% |
| skin sensitisation | + | 0.7441 | 74.41% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7335 | 73.35% |
| Acute Oral Toxicity (c) | III | 0.6172 | 61.72% |
| Estrogen receptor binding | + | 0.7274 | 72.74% |
| Androgen receptor binding | - | 0.5989 | 59.89% |
| Thyroid receptor binding | - | 0.5133 | 51.33% |
| Glucocorticoid receptor binding | - | 0.4782 | 47.82% |
| Aromatase binding | + | 0.5909 | 59.09% |
| PPAR gamma | + | 0.5728 | 57.28% |
| Honey bee toxicity | - | 0.8054 | 80.54% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.3910 | 39.10% |
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 |
|---|---|---|---|---|
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 96.73% | 92.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.94% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.12% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.84% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.41% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.94% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.88% | 98.95% |
| CHEMBL1824 | P04626 | Receptor protein-tyrosine kinase erbB-2 | 84.09% | 95.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.89% | 90.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.62% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.05% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162954730 |
| LOTUS | LTS0151724 |
| wikiData | Q104951912 |