29-Hydroxyhentriaconta-4,17,27-trien-2,20,30-triynoic acid
| Internal ID | a69d5f9c-cdfb-40c3-8af8-80f05229ad10 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids |
| IUPAC Name | 29-hydroxyhentriaconta-4,17,27-trien-2,20,30-triynoic acid |
| SMILES (Canonical) | C#CC(C=CCCCCCC#CCC=CCCCCCCCCCCCC=CC#CC(=O)O)O |
| SMILES (Isomeric) | C#CC(C=CCCCCCC#CCC=CCCCCCCCCCCCC=CC#CC(=O)O)O |
| InChI | InChI=1S/C31H44O3/c1-2-30(32)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)34/h1,6,8,23,25-26,28,30,32H,3-5,7,9-11,13,15-22,24H2,(H,33,34) |
| InChI Key | ACNZSZPAYNDIRJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H44O3 |
| Molecular Weight | 464.70 g/mol |
| Exact Mass | 464.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 10.10 |
| Atomic LogP (AlogP) | 7.37 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9343 | 93.43% |
| Caco-2 | - | 0.8334 | 83.34% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6815 | 68.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8204 | 82.04% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5821 | 58.21% |
| P-glycoprotein inhibitior | + | 0.6110 | 61.10% |
| P-glycoprotein substrate | - | 0.7904 | 79.04% |
| CYP3A4 substrate | + | 0.5315 | 53.15% |
| CYP2C9 substrate | - | 0.7914 | 79.14% |
| CYP2D6 substrate | - | 0.8447 | 84.47% |
| CYP3A4 inhibition | - | 0.8888 | 88.88% |
| CYP2C9 inhibition | - | 0.7431 | 74.31% |
| CYP2C19 inhibition | - | 0.8783 | 87.83% |
| CYP2D6 inhibition | - | 0.9544 | 95.44% |
| CYP1A2 inhibition | - | 0.7693 | 76.93% |
| CYP2C8 inhibition | - | 0.5576 | 55.76% |
| CYP inhibitory promiscuity | - | 0.8235 | 82.35% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6458 | 64.58% |
| Carcinogenicity (trinary) | Non-required | 0.6449 | 64.49% |
| Eye corrosion | + | 0.8636 | 86.36% |
| Eye irritation | - | 0.8328 | 83.28% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.7674 | 76.74% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8727 | 87.27% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5537 | 55.37% |
| skin sensitisation | + | 0.5301 | 53.01% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.7742 | 77.42% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6422 | 64.22% |
| Acute Oral Toxicity (c) | III | 0.7127 | 71.27% |
| Estrogen receptor binding | + | 0.7472 | 74.72% |
| Androgen receptor binding | - | 0.6835 | 68.35% |
| Thyroid receptor binding | + | 0.5819 | 58.19% |
| Glucocorticoid receptor binding | - | 0.4820 | 48.20% |
| Aromatase binding | + | 0.5320 | 53.20% |
| PPAR gamma | + | 0.5566 | 55.66% |
| Honey bee toxicity | - | 0.8468 | 84.68% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8696 | 86.96% |
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 | 94.59% | 99.17% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 92.69% | 92.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.15% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.99% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.35% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.69% | 96.00% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 82.66% | 95.52% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.33% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.90% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.87% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.08% | 90.20% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.06% | 98.75% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 80.22% | 85.83% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.16% | 97.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 188937 |
| LOTUS | LTS0027389 |
| wikiData | Q104909205 |