2-Hydroxyhenicosanoic acid
| Internal ID | 6b6ecc57-a3a9-45a4-9f2f-df33bf13f96c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 2-hydroxyhenicosanoic acid |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCCCC(C(=O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCCCC(C(=O)O)O |
| InChI | InChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(23)24/h20,22H,2-19H2,1H3,(H,23,24) |
| InChI Key | DHCJPXKWDPRJAX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H42O3 |
| Molecular Weight | 342.60 g/mol |
| Exact Mass | 342.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 9.10 |
| Atomic LogP (AlogP) | 6.47 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 19 |
| 2-hydroxy-heneicosanoic acid |
| hydroxyheneicosanoic acid |
| SCHEMBL524529 |
| CHEBI:84857 |
| LMFA01050209 |
| Q27158125 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9637 | 96.37% |
| Caco-2 | - | 0.7518 | 75.18% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7672 | 76.72% |
| OATP2B1 inhibitior | - | 0.8488 | 84.88% |
| OATP1B1 inhibitior | + | 0.9400 | 94.00% |
| OATP1B3 inhibitior | + | 0.9129 | 91.29% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7917 | 79.17% |
| P-glycoprotein inhibitior | - | 0.8452 | 84.52% |
| P-glycoprotein substrate | - | 0.9447 | 94.47% |
| CYP3A4 substrate | - | 0.6687 | 66.87% |
| CYP2C9 substrate | - | 0.5816 | 58.16% |
| CYP2D6 substrate | - | 0.8576 | 85.76% |
| CYP3A4 inhibition | - | 0.9417 | 94.17% |
| CYP2C9 inhibition | - | 0.8781 | 87.81% |
| CYP2C19 inhibition | - | 0.9056 | 90.56% |
| CYP2D6 inhibition | - | 0.9385 | 93.85% |
| CYP1A2 inhibition | + | 0.5436 | 54.36% |
| CYP2C8 inhibition | - | 0.9805 | 98.05% |
| CYP inhibitory promiscuity | - | 0.9656 | 96.56% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7920 | 79.20% |
| Carcinogenicity (trinary) | Non-required | 0.7285 | 72.85% |
| Eye corrosion | + | 0.4529 | 45.29% |
| Eye irritation | + | 0.9255 | 92.55% |
| Skin irritation | - | 0.5824 | 58.24% |
| Skin corrosion | - | 0.6681 | 66.81% |
| Ames mutagenesis | - | 0.9800 | 98.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | + | 0.4855 | 48.55% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.7872 | 78.72% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4509 | 45.09% |
| Acute Oral Toxicity (c) | IV | 0.5875 | 58.75% |
| Estrogen receptor binding | - | 0.6571 | 65.71% |
| Androgen receptor binding | - | 0.6359 | 63.59% |
| Thyroid receptor binding | + | 0.6439 | 64.39% |
| Glucocorticoid receptor binding | - | 0.5755 | 57.55% |
| Aromatase binding | - | 0.7471 | 74.71% |
| PPAR gamma | + | 0.7623 | 76.23% |
| Honey bee toxicity | - | 0.9945 | 99.45% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5081 | 50.81% |
| Fish aquatic toxicity | + | 0.8842 | 88.42% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL3714079 | Q9NQS5 | G-protein coupled receptor 84 |
318 nM |
Ki |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.14% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.21% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.60% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.51% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.66% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.36% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.09% | 92.86% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.65% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.82% | 85.94% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.13% | 93.31% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.67% | 96.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.02% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.72% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.09% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5312779 |
| LOTUS | LTS0049141 |
| wikiData | Q27158125 |