(4E,15E,29E,31R)-31-hydroxytritriaconta-4,15,29-trien-2,32-diynoic acid
| Internal ID | d1034fa1-7619-469d-8888-94a57b2e4aae |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids |
| IUPAC Name | (4E,15E,29E,31R)-31-hydroxytritriaconta-4,15,29-trien-2,32-diynoic acid |
| SMILES (Canonical) | C#CC(C=CCCCCCCCCCCCCC=CCCCCCCCCCC=CC#CC(=O)O)O |
| SMILES (Isomeric) | C#C[C@@H](/C=C/CCCCCCCCCCCC/C=C/CCCCCCCCC/C=C/C#CC(=O)O)O |
| InChI | InChI=1S/C33H52O3/c1-2-32(34)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)36/h1,3,5,25,27-28,30,32,34H,4,6-24,26H2,(H,35,36)/b5-3+,27-25+,30-28+/t32-/m0/s1 |
| InChI Key | UCUHATMHJUEPHQ-UDMXJJNQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H52O3 |
| Molecular Weight | 496.80 g/mol |
| Exact Mass | 496.39164552 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 12.20 |
| Atomic LogP (AlogP) | 8.93 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9343 | 93.43% |
| Caco-2 | - | 0.8007 | 80.07% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6815 | 68.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8406 | 84.06% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5937 | 59.37% |
| P-glycoprotein inhibitior | + | 0.5985 | 59.85% |
| P-glycoprotein substrate | - | 0.9105 | 91.05% |
| CYP3A4 substrate | - | 0.5579 | 55.79% |
| 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 | - | 0.8250 | 82.50% |
| CYP inhibitory promiscuity | - | 0.8235 | 82.35% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6458 | 64.58% |
| Carcinogenicity (trinary) | Non-required | 0.6449 | 64.49% |
| Eye corrosion | + | 0.8636 | 86.36% |
| Eye irritation | - | 0.8594 | 85.94% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.7674 | 76.74% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7417 | 74.17% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5287 | 52.87% |
| skin sensitisation | + | 0.5301 | 53.01% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.7742 | 77.42% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7042 | 70.42% |
| Acute Oral Toxicity (c) | III | 0.7127 | 71.27% |
| Estrogen receptor binding | + | 0.6770 | 67.70% |
| Androgen receptor binding | - | 0.6543 | 65.43% |
| Thyroid receptor binding | - | 0.4892 | 48.92% |
| Glucocorticoid receptor binding | - | 0.4790 | 47.90% |
| Aromatase binding | - | 0.5680 | 56.80% |
| PPAR gamma | - | 0.5189 | 51.89% |
| Honey bee toxicity | - | 0.8751 | 87.51% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| 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 | 94.15% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.45% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.28% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.90% | 90.17% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 84.34% | 92.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.33% | 83.82% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.51% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.38% | 96.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.61% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.31% | 93.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.01% | 97.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101712481 |
| LOTUS | LTS0058949 |
| wikiData | Q105270148 |