Tetratriacont-30-en-2,4,16,33-tetrayne-1,32-diol
| Internal ID | 434730ef-05a4-4397-beb2-859e3ffaba70 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | tetratriacont-30-en-2,4,16,33-tetrayne-1,32-diol |
| SMILES (Canonical) | C#CC(C=CCCCCCCCCCCCCC#CCCCCCCCCCCC#CC#CCO)O |
| SMILES (Isomeric) | C#CC(C=CCCCCCCCCCCCCC#CCCCCCCCCCCC#CC#CCO)O |
| InChI | InChI=1S/C34H52O2/c1-2-34(36)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35/h1,30,32,34-36H,5-24,26,28,33H2 |
| InChI Key | WAHSICHAYKKWOI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H52O2 |
| Molecular Weight | 492.80 g/mol |
| Exact Mass | 492.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 11.60 |
| Atomic LogP (AlogP) | 8.12 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9592 | 95.92% |
| Caco-2 | - | 0.7784 | 77.84% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6124 | 61.24% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.8739 | 87.39% |
| OATP1B3 inhibitior | + | 0.9485 | 94.85% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6292 | 62.92% |
| P-glycoprotein inhibitior | - | 0.4899 | 48.99% |
| P-glycoprotein substrate | - | 0.8932 | 89.32% |
| CYP3A4 substrate | - | 0.5532 | 55.32% |
| CYP2C9 substrate | - | 0.8095 | 80.95% |
| CYP2D6 substrate | - | 0.7455 | 74.55% |
| CYP3A4 inhibition | - | 0.8691 | 86.91% |
| CYP2C9 inhibition | - | 0.7419 | 74.19% |
| CYP2C19 inhibition | - | 0.8090 | 80.90% |
| CYP2D6 inhibition | - | 0.9280 | 92.80% |
| CYP1A2 inhibition | - | 0.6607 | 66.07% |
| CYP2C8 inhibition | - | 0.7811 | 78.11% |
| CYP inhibitory promiscuity | - | 0.5631 | 56.31% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.6422 | 64.22% |
| Eye corrosion | + | 0.8470 | 84.70% |
| Eye irritation | - | 0.8223 | 82.23% |
| Skin irritation | - | 0.5381 | 53.81% |
| Skin corrosion | - | 0.6297 | 62.97% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7133 | 71.33% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5412 | 54.12% |
| skin sensitisation | + | 0.5763 | 57.63% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6796 | 67.96% |
| Acute Oral Toxicity (c) | III | 0.4948 | 49.48% |
| Estrogen receptor binding | + | 0.7373 | 73.73% |
| Androgen receptor binding | - | 0.6123 | 61.23% |
| Thyroid receptor binding | + | 0.7012 | 70.12% |
| Glucocorticoid receptor binding | - | 0.5496 | 54.96% |
| Aromatase binding | + | 0.6094 | 60.94% |
| PPAR gamma | + | 0.5948 | 59.48% |
| Honey bee toxicity | - | 0.8424 | 84.24% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5822 | 58.22% |
| Fish aquatic toxicity | - | 0.5897 | 58.97% |
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 | 90.61% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.21% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.93% | 96.09% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 88.59% | 92.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.01% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.27% | 92.86% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.66% | 87.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.30% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85123314 |
| LOTUS | LTS0093719 |
| wikiData | Q105300215 |