Gymnastatin N
| Internal ID | e276d38e-d0fd-41fb-9b00-b792b1e2e172 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives |
| IUPAC Name | 2-[[(2E,4E,6R)-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H33NO4/c1-4-5-6-7-8-17(2)15-18(3)9-14-22(26)24-21(23(27)28)16-19-10-12-20(25)13-11-19/h9-15,17,21,25H,4-8,16H2,1-3H3,(H,24,26)(H,27,28)/b14-9+,18-15+/t17-,21?/m1/s1 |
| InChI Key | TVFBRUKGDMJDMC-AYCBYQTHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H33NO4 |
| Molecular Weight | 387.50 g/mol |
| Exact Mass | 387.24095853 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 4.61 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| CHEBI:188528 |
| 2-[[(2E,4E,6R)-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoic Acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | - | 0.7524 | 75.24% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7717 | 77.17% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8647 | 86.47% |
| OATP1B3 inhibitior | + | 0.9271 | 92.71% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7572 | 75.72% |
| BSEP inhibitior | + | 0.7680 | 76.80% |
| P-glycoprotein inhibitior | - | 0.4701 | 47.01% |
| P-glycoprotein substrate | + | 0.5802 | 58.02% |
| CYP3A4 substrate | + | 0.5666 | 56.66% |
| CYP2C9 substrate | - | 0.5894 | 58.94% |
| CYP2D6 substrate | - | 0.8731 | 87.31% |
| CYP3A4 inhibition | + | 0.6151 | 61.51% |
| CYP2C9 inhibition | - | 0.6461 | 64.61% |
| CYP2C19 inhibition | - | 0.6095 | 60.95% |
| CYP2D6 inhibition | - | 0.8049 | 80.49% |
| CYP1A2 inhibition | - | 0.7699 | 76.99% |
| CYP2C8 inhibition | - | 0.6301 | 63.01% |
| CYP inhibitory promiscuity | - | 0.8160 | 81.60% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8211 | 82.11% |
| Carcinogenicity (trinary) | Non-required | 0.6054 | 60.54% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9737 | 97.37% |
| Skin irritation | - | 0.8003 | 80.03% |
| Skin corrosion | - | 0.9574 | 95.74% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7427 | 74.27% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.6600 | 66.00% |
| skin sensitisation | - | 0.8429 | 84.29% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6943 | 69.43% |
| Acute Oral Toxicity (c) | III | 0.6944 | 69.44% |
| Estrogen receptor binding | + | 0.6223 | 62.23% |
| Androgen receptor binding | - | 0.4865 | 48.65% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5505 | 55.05% |
| Aromatase binding | - | 0.5403 | 54.03% |
| PPAR gamma | + | 0.6647 | 66.47% |
| Honey bee toxicity | - | 0.9379 | 93.79% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6629 | 66.29% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 | 99.56% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.92% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.79% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.46% | 90.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.86% | 97.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.40% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.31% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.22% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.44% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.69% | 95.50% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.24% | 90.20% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.75% | 91.81% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.98% | 92.29% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.56% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.46% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.29% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.41% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.19% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.15% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.11% | 97.21% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.25% | 97.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.01% | 95.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.18% | 96.61% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.21% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.08% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11452027 |
| LOTUS | LTS0072419 |
| wikiData | Q77509935 |