3-Hydroxyhexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayn-20-one
| Internal ID | 8629fe74-e45a-4440-ad7c-84a0e41c4be1 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 3-hydroxyhexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayn-20-one |
| SMILES (Canonical) | C#CC=CCCCCCCCCCCCCCCC=CCCC=CC#CC(=O)C#CCCCCC=CCCCCCCC=CC(C#C)O |
| SMILES (Isomeric) | C#CC=CCCCCCCCCCCCCCCC=CCCC=CC#CC(=O)C#CCCCCC=CCCCCCCC=CC(C#C)O |
| InChI | InChI=1S/C46H66O2/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/h1-2,5-6,21,23,25-26,34,37,39,42,45,47H,7-20,22,24,27-33,35-36,38H2 |
| InChI Key | DNGUWFIRKIOSQK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H66O2 |
| Molecular Weight | 651.00 g/mol |
| Exact Mass | 650.50628134 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 16.20 |
| Atomic LogP (AlogP) | 12.11 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 30 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | - | 0.8329 | 83.29% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.4973 | 49.73% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8060 | 80.60% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9281 | 92.81% |
| P-glycoprotein inhibitior | + | 0.7177 | 71.77% |
| P-glycoprotein substrate | - | 0.8198 | 81.98% |
| CYP3A4 substrate | + | 0.5196 | 51.96% |
| 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 | - | 0.6798 | 67.98% |
| 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 | - | 0.8712 | 87.12% |
| Skin irritation | + | 0.7375 | 73.75% |
| Skin corrosion | - | 0.6204 | 62.04% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8564 | 85.64% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5537 | 55.37% |
| 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 | - | 0.6634 | 66.34% |
| Acute Oral Toxicity (c) | III | 0.5150 | 51.50% |
| Estrogen receptor binding | + | 0.7615 | 76.15% |
| Androgen receptor binding | - | 0.4948 | 49.48% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5698 | 56.98% |
| Aromatase binding | + | 0.6027 | 60.27% |
| PPAR gamma | + | 0.5563 | 55.63% |
| Honey bee toxicity | - | 0.8714 | 87.14% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.28% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.19% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.13% | 91.11% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 92.05% | 92.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.13% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.80% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.93% | 96.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.80% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.63% | 97.21% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.52% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85237375 |
| LOTUS | LTS0009982 |
| wikiData | Q104985548 |