(4E,15Z,26E)-triaconta-4,15,26-trien-1,12,29-triyne-3,28-diol
| Internal ID | 5f2da259-4fd3-4df0-86fb-d0b507b8adbb |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (4E,15Z,26E)-triaconta-4,15,26-trien-1,12,29-triyne-3,28-diol |
| SMILES (Canonical) | C#CC(C=CCCCCCCCCCC=CCC#CCCCCCCC=CC(C#C)O)O |
| SMILES (Isomeric) | C#CC(/C=C/CCCCCCCCC/C=C\CC#CCCCCCC/C=C/C(C#C)O)O |
| InChI | InChI=1S/C30H44O2/c1-3-29(31)27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30(32)4-2/h1-2,5-6,25-32H,7-9,11,13-24H2/b6-5-,27-25+,28-26+ |
| InChI Key | KNPRZNJIIPJQLW-JGVBFEIUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O2 |
| Molecular Weight | 436.70 g/mol |
| Exact Mass | 436.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 8.90 |
| Atomic LogP (AlogP) | 6.89 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9586 | 95.86% |
| Caco-2 | - | 0.7745 | 77.45% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5171 | 51.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8670 | 86.70% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8448 | 84.48% |
| P-glycoprotein inhibitior | + | 0.5895 | 58.95% |
| P-glycoprotein substrate | - | 0.9071 | 90.71% |
| CYP3A4 substrate | - | 0.5646 | 56.46% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | - | 0.7059 | 70.59% |
| 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 | - | 0.7390 | 73.90% |
| 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 | - | 0.8135 | 81.35% |
| Skin irritation | + | 0.6030 | 60.30% |
| Skin corrosion | - | 0.5844 | 58.44% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8655 | 86.55% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5537 | 55.37% |
| skin sensitisation | + | 0.7441 | 74.41% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6657 | 66.57% |
| Acute Oral Toxicity (c) | III | 0.6172 | 61.72% |
| Estrogen receptor binding | + | 0.6660 | 66.60% |
| Androgen receptor binding | - | 0.7562 | 75.62% |
| Thyroid receptor binding | + | 0.6713 | 67.13% |
| Glucocorticoid receptor binding | - | 0.5532 | 55.32% |
| Aromatase binding | + | 0.6041 | 60.41% |
| PPAR gamma | + | 0.5331 | 53.31% |
| Honey bee toxicity | - | 0.8691 | 86.91% |
| Biodegradation | - | 0.7000 | 70.00% |
| 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 | 95.71% | 92.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.87% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.58% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.17% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.88% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.33% | 95.58% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.18% | 90.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.49% | 97.21% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.21% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 100936127 |
| LOTUS | LTS0071403 |
| wikiData | Q105143516 |