(3R,4E,28S)-dotriaconta-4,15,29-trien-1,31-diyne-3,28-diol
| Internal ID | 91f92b29-cd46-4c44-baa5-261bd0673900 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (3R,4E,28S)-dotriaconta-4,15,29-trien-1,31-diyne-3,28-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H52O2/c1-3-5-28-32(34)30-27-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-29-31(33)4-2/h1-2,5-7,26,28-29,31-34H,8-25,27,30H2/b7-6?,28-5?,29-26+/t31-,32+/m0/s1 |
| InChI Key | VIAGOLXCGUWNRZ-VYYHKQQASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O2 |
| Molecular Weight | 468.80 g/mol |
| Exact Mass | 468.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 10.80 |
| Atomic LogP (AlogP) | 8.45 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9690 | 96.90% |
| Caco-2 | - | 0.7968 | 79.68% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6173 | 61.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8875 | 88.75% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8005 | 80.05% |
| P-glycoprotein inhibitior | + | 0.5920 | 59.20% |
| P-glycoprotein substrate | - | 0.8953 | 89.53% |
| CYP3A4 substrate | - | 0.5450 | 54.50% |
| CYP2C9 substrate | - | 0.6095 | 60.95% |
| CYP2D6 substrate | - | 0.7375 | 73.75% |
| CYP3A4 inhibition | - | 0.9011 | 90.11% |
| CYP2C9 inhibition | - | 0.7553 | 75.53% |
| CYP2C19 inhibition | - | 0.8814 | 88.14% |
| CYP2D6 inhibition | - | 0.9491 | 94.91% |
| CYP1A2 inhibition | + | 0.5092 | 50.92% |
| CYP2C8 inhibition | - | 0.8613 | 86.13% |
| CYP inhibitory promiscuity | - | 0.7158 | 71.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.5888 | 58.88% |
| Eye corrosion | + | 0.7789 | 77.89% |
| Eye irritation | - | 0.8490 | 84.90% |
| Skin irritation | + | 0.5534 | 55.34% |
| Skin corrosion | - | 0.6988 | 69.88% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7770 | 77.70% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5662 | 56.62% |
| skin sensitisation | + | 0.7615 | 76.15% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.9337 | 93.37% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8154 | 81.54% |
| Acute Oral Toxicity (c) | III | 0.5089 | 50.89% |
| Estrogen receptor binding | + | 0.7336 | 73.36% |
| Androgen receptor binding | - | 0.8332 | 83.32% |
| Thyroid receptor binding | - | 0.4914 | 49.14% |
| Glucocorticoid receptor binding | - | 0.5180 | 51.80% |
| Aromatase binding | - | 0.5671 | 56.71% |
| PPAR gamma | + | 0.5332 | 53.32% |
| Honey bee toxicity | - | 0.8584 | 85.84% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.6215 | 62.15% |
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 | 93.99% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.14% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.23% | 96.09% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 87.45% | 92.51% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 87.13% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.30% | 98.95% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 85.25% | 92.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.21% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.70% | 90.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.79% | 97.29% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.71% | 95.17% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.32% | 95.58% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.24% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163010025 |
| LOTUS | LTS0252198 |
| wikiData | Q105286710 |