(21R)-21-Methyltricosanoic acid
| Internal ID | cd8a3c02-efe8-4f27-97fa-4bb71be728da |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids |
| IUPAC Name | (21R)-21-methyltricosanoic acid |
| SMILES (Canonical) | CCC(C)CCCCCCCCCCCCCCCCCCCC(=O)O |
| SMILES (Isomeric) | CC[C@@H](C)CCCCCCCCCCCCCCCCCCCC(=O)O |
| InChI | InChI=1S/C24H48O2/c1-3-23(2)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24(25)26/h23H,3-22H2,1-2H3,(H,25,26)/t23-/m1/s1 |
| InChI Key | ZFMBTKXCQZOFGH-HSZRJFAPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H48O2 |
| Molecular Weight | 368.60 g/mol |
| Exact Mass | 368.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 11.20 |
| Atomic LogP (AlogP) | 8.53 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 21 |
| 678969-55-6 |
| DTXSID40790736 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | - | 0.5639 | 56.39% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5733 | 57.33% |
| OATP2B1 inhibitior | - | 0.8502 | 85.02% |
| OATP1B1 inhibitior | + | 0.9287 | 92.87% |
| OATP1B3 inhibitior | - | 0.2846 | 28.46% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6425 | 64.25% |
| P-glycoprotein inhibitior | - | 0.7434 | 74.34% |
| P-glycoprotein substrate | - | 0.9196 | 91.96% |
| CYP3A4 substrate | - | 0.6819 | 68.19% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8908 | 89.08% |
| CYP3A4 inhibition | - | 0.9401 | 94.01% |
| CYP2C9 inhibition | - | 0.8701 | 87.01% |
| CYP2C19 inhibition | - | 0.9602 | 96.02% |
| CYP2D6 inhibition | - | 0.9509 | 95.09% |
| CYP1A2 inhibition | + | 0.7432 | 74.32% |
| CYP2C8 inhibition | - | 0.9872 | 98.72% |
| CYP inhibitory promiscuity | - | 0.9575 | 95.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6915 | 69.15% |
| Carcinogenicity (trinary) | Non-required | 0.7216 | 72.16% |
| Eye corrosion | + | 0.9723 | 97.23% |
| Eye irritation | + | 0.8892 | 88.92% |
| Skin irritation | - | 0.6026 | 60.26% |
| Skin corrosion | - | 0.7533 | 75.33% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6109 | 61.09% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5429 | 54.29% |
| skin sensitisation | + | 0.8864 | 88.64% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.6354 | 63.54% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7005 | 70.05% |
| Acute Oral Toxicity (c) | III | 0.6572 | 65.72% |
| Estrogen receptor binding | - | 0.7629 | 76.29% |
| Androgen receptor binding | - | 0.8839 | 88.39% |
| Thyroid receptor binding | + | 0.6323 | 63.23% |
| Glucocorticoid receptor binding | - | 0.6563 | 65.63% |
| Aromatase binding | - | 0.6577 | 65.77% |
| PPAR gamma | + | 0.6641 | 66.41% |
| Honey bee toxicity | - | 0.9922 | 99.22% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9283 | 92.83% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.21% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.69% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.17% | 99.17% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 92.21% | 92.26% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.86% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.52% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.88% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.86% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.52% | 90.71% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.32% | 97.29% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.73% | 97.00% |
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