Himeic acid G
| Internal ID | e0121491-25f6-4dca-b120-56ec9eb45506 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxamides > Nicotinamides |
| IUPAC Name | methyl (E)-11-(5-carbamoyl-4-oxo-1H-pyridin-2-yl)undec-10-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H26N2O4/c1-24-17(22)11-9-7-5-3-2-4-6-8-10-14-12-16(21)15(13-20-14)18(19)23/h8,10,12-13H,2-7,9,11H2,1H3,(H2,19,23)(H,20,21)/b10-8+ |
| InChI Key | ACXODXBUYIMEFD-CSKARUKUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H26N2O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.18925731 g/mol |
| Topological Polar Surface Area (TPSA) | 98.50 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.78 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| "(E)-methyl 11-(5-carbamoyl-4-oxo-1,4-dihydropyridin-2-yl)undec-10-enoate_120104" |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8433 | 84.33% |
| Caco-2 | - | 0.6649 | 66.49% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7745 | 77.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8946 | 89.46% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8322 | 83.22% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.5510 | 55.10% |
| P-glycoprotein substrate | - | 0.6096 | 60.96% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.5947 | 59.47% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.6268 | 62.68% |
| CYP2C9 inhibition | - | 0.8319 | 83.19% |
| CYP2C19 inhibition | - | 0.6633 | 66.33% |
| CYP2D6 inhibition | - | 0.8952 | 89.52% |
| CYP1A2 inhibition | - | 0.5971 | 59.71% |
| CYP2C8 inhibition | - | 0.7468 | 74.68% |
| CYP inhibitory promiscuity | - | 0.6310 | 63.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6355 | 63.55% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.8313 | 83.13% |
| Skin irritation | - | 0.8168 | 81.68% |
| Skin corrosion | - | 0.9481 | 94.81% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7793 | 77.93% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8678 | 86.78% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8246 | 82.46% |
| Acute Oral Toxicity (c) | III | 0.6729 | 67.29% |
| Estrogen receptor binding | - | 0.6068 | 60.68% |
| Androgen receptor binding | - | 0.5339 | 53.39% |
| Thyroid receptor binding | + | 0.5962 | 59.62% |
| Glucocorticoid receptor binding | + | 0.6122 | 61.22% |
| Aromatase binding | + | 0.5434 | 54.34% |
| PPAR gamma | + | 0.6210 | 62.10% |
| Honey bee toxicity | - | 0.9383 | 93.83% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7156 | 71.56% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.45% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.18% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.21% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.43% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.96% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.46% | 93.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.21% | 91.07% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.85% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.34% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.79% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.79% | 96.95% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.87% | 83.10% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.95% | 98.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.29% | 94.33% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.26% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 71530625 |
| LOTUS | LTS0267782 |
| wikiData | Q77520729 |