Gymnamide
| Internal ID | 9624c33b-d3c1-4410-8134-5dccd22832fe |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Primary carboxylic acid amides |
| IUPAC Name | (2E,4E,6R)-4,6-dimethyldodeca-2,4-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H25NO/c1-4-5-6-7-8-12(2)11-13(3)9-10-14(15)16/h9-12H,4-8H2,1-3H3,(H2,15,16)/b10-9+,13-11+/t12-/m1/s1 |
| InChI Key | SQTPXUBCYVVRHH-FHYDJSHKSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C14H25NO |
| Molecular Weight | 223.35 g/mol |
| Exact Mass | 223.193614421 g/mol |
| Topological Polar Surface Area (TPSA) | 43.10 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.58 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| CHEMBL443412 |
| SCHEMBL13001370 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.9293 | 92.93% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.3690 | 36.90% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.9522 | 95.22% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7904 | 79.04% |
| P-glycoprotein inhibitior | - | 0.9643 | 96.43% |
| P-glycoprotein substrate | - | 0.7118 | 71.18% |
| CYP3A4 substrate | - | 0.5458 | 54.58% |
| CYP2C9 substrate | - | 0.6145 | 61.45% |
| CYP2D6 substrate | - | 0.8833 | 88.33% |
| CYP3A4 inhibition | - | 0.8813 | 88.13% |
| CYP2C9 inhibition | - | 0.8245 | 82.45% |
| CYP2C19 inhibition | - | 0.8870 | 88.70% |
| CYP2D6 inhibition | - | 0.9454 | 94.54% |
| CYP1A2 inhibition | + | 0.5547 | 55.47% |
| CYP2C8 inhibition | - | 0.9389 | 93.89% |
| CYP inhibitory promiscuity | - | 0.6481 | 64.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6300 | 63.00% |
| Carcinogenicity (trinary) | Non-required | 0.4248 | 42.48% |
| Eye corrosion | - | 0.7384 | 73.84% |
| Eye irritation | - | 0.6820 | 68.20% |
| Skin irritation | - | 0.5587 | 55.87% |
| Skin corrosion | - | 0.8713 | 87.13% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6856 | 68.56% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5575 | 55.75% |
| skin sensitisation | - | 0.8089 | 80.89% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6218 | 62.18% |
| Acute Oral Toxicity (c) | III | 0.7500 | 75.00% |
| Estrogen receptor binding | - | 0.7663 | 76.63% |
| Androgen receptor binding | - | 0.7509 | 75.09% |
| Thyroid receptor binding | - | 0.5643 | 56.43% |
| Glucocorticoid receptor binding | - | 0.8441 | 84.41% |
| Aromatase binding | - | 0.6335 | 63.35% |
| PPAR gamma | - | 0.4858 | 48.58% |
| Honey bee toxicity | - | 0.9796 | 97.96% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6823 | 68.23% |
| Fish aquatic toxicity | + | 0.9191 | 91.91% |
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 | 96.58% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.24% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.01% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.75% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.82% | 92.86% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.04% | 89.63% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 89.41% | 87.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.39% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.70% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.65% | 91.81% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.13% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.92% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.50% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.13% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.41% | 89.34% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.87% | 98.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.67% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.45% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.74% | 90.71% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.66% | 82.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.16% | 97.21% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.49% | 96.47% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.42% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.10% | 91.11% |
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 | 16091097 |
| LOTUS | LTS0163923 |
| wikiData | Q77383546 |