Himeic acid E
| Internal ID | 51c30033-53c5-41d2-b6b8-c39b5762c834 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (Z)-11-[5-[[(3S)-3-carboxybutanoyl]carbamoyl]-4-oxo-1H-pyridin-2-yl]undec-10-enoic acid |
| SMILES (Canonical) | CC(CC(=O)NC(=O)C1=CNC(=CC1=O)C=CCCCCCCCCC(=O)O)C(=O)O |
| SMILES (Isomeric) | C[C@@H](CC(=O)NC(=O)C1=CNC(=CC1=O)/C=C\CCCCCCCCC(=O)O)C(=O)O |
| InChI | InChI=1S/C22H30N2O7/c1-15(22(30)31)12-19(26)24-21(29)17-14-23-16(13-18(17)25)10-8-6-4-2-3-5-7-9-11-20(27)28/h8,10,13-15H,2-7,9,11-12H2,1H3,(H,23,25)(H,27,28)(H,30,31)(H,24,26,29)/b10-8-/t15-/m0/s1 |
| InChI Key | NJUIBIWJAXMJKR-WWRUEGTHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H30N2O7 |
| Molecular Weight | 434.50 g/mol |
| Exact Mass | 434.20530130 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.96 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 14 |
| (Z)-11-[5-[[(3S)-3-carboxybutanoyl]carbamoyl]-4-oxo-1H-pyridin-2-yl]undec-10-enoic acid |
| Himeate e |
| (Z)-11-(5-(((3S)-3-carboxybutanoyl)carbamoyl)-4-oxo-1H-pyridin-2-yl)undec-10-enoic acid |
| (10Z)-11-(5-((((3S)-3-carboxy-1-hydroxy-3-methylpropylidene)amino)carbonyl)-4-oxo-1,4-dihydropyridin-2-yl)undec-10-enoate |
| (10Z)-11-[5-({[(3S)-3-carboxy-1-hydroxy-3-methylpropylidene]amino}carbonyl)-4-oxo-1,4-dihydropyridin-2-yl]undec-10-enoate |
| RefChem:146429 |
| CHEBI:200978 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8776 | 87.76% |
| Caco-2 | - | 0.8331 | 83.31% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7654 | 76.54% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8218 | 82.18% |
| OATP1B3 inhibitior | + | 0.9283 | 92.83% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | + | 0.6226 | 62.26% |
| P-glycoprotein inhibitior | - | 0.5196 | 51.96% |
| P-glycoprotein substrate | - | 0.6082 | 60.82% |
| CYP3A4 substrate | + | 0.5410 | 54.10% |
| CYP2C9 substrate | - | 0.6025 | 60.25% |
| CYP2D6 substrate | - | 0.8930 | 89.30% |
| CYP3A4 inhibition | - | 0.7180 | 71.80% |
| CYP2C9 inhibition | - | 0.8900 | 89.00% |
| CYP2C19 inhibition | - | 0.8833 | 88.33% |
| CYP2D6 inhibition | - | 0.9255 | 92.55% |
| CYP1A2 inhibition | - | 0.8267 | 82.67% |
| CYP2C8 inhibition | - | 0.7274 | 72.74% |
| CYP inhibitory promiscuity | - | 0.8768 | 87.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6622 | 66.22% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9478 | 94.78% |
| Skin irritation | - | 0.7868 | 78.68% |
| Skin corrosion | - | 0.9516 | 95.16% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4705 | 47.05% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6554 | 65.54% |
| skin sensitisation | - | 0.8842 | 88.42% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8025 | 80.25% |
| Acute Oral Toxicity (c) | III | 0.6149 | 61.49% |
| Estrogen receptor binding | + | 0.5478 | 54.78% |
| Androgen receptor binding | + | 0.6611 | 66.11% |
| Thyroid receptor binding | - | 0.5789 | 57.89% |
| Glucocorticoid receptor binding | + | 0.5968 | 59.68% |
| Aromatase binding | + | 0.5454 | 54.54% |
| PPAR gamma | + | 0.5938 | 59.38% |
| Honey bee toxicity | - | 0.9235 | 92.35% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.7305 | 73.05% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.97% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.14% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.14% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.69% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.90% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.84% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.79% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.52% | 96.47% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.35% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.86% | 90.71% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 87.71% | 97.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.91% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.57% | 96.00% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 85.65% | 92.26% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.10% | 94.73% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.90% | 90.20% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.39% | 93.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.59% | 90.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.91% | 80.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71530496 |
| LOTUS | LTS0087679 |
| wikiData | Q77280814 |