(17S)-Volicitin
| Internal ID | b94f6b20-e258-4c70-a1b9-af0772d48156 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamine and derivatives |
| IUPAC Name | (2S)-5-amino-2-[[(9Z,12Z,15Z,17S)-17-hydroxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | CC(C=CCC=CCC=CCCCCCCCC(=O)NC(CCC(=O)N)C(=O)O)O |
| SMILES (Isomeric) | C[C@@H](/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)N)C(=O)O)O |
| InChI | InChI=1S/C23H38N2O5/c1-19(26)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(28)25-20(23(29)30)17-18-21(24)27/h2-3,7,9,13,15,19-20,26H,4-6,8,10-12,14,16-18H2,1H3,(H2,24,27)(H,25,28)(H,29,30)/b3-2-,9-7-,15-13-/t19-,20-/m0/s1 |
| InChI Key | YDUZXFXPORORCL-CKBPCMIVSA-N |
| Popularity | 22 references in papers |
| Molecular Formula | C23H38N2O5 |
| Molecular Weight | 422.60 g/mol |
| Exact Mass | 422.27807232 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 18 |
| Volicitin |
| Volicitin [MI] |
| 191670-18-5 |
| UNII-06C3X5BGYC |
| 06C3X5BGYC |
| n-(17-hydroxylinolenoyl)glutamine |
| L-Glutamine, N2-((9Z,12Z,15Z,17S)-17-hydroxy-1-oxo-9,12,15-octadecatrien-1-yl)- |
| AKOS040754368 |
| ((S,9Z,12Z,15Z)-17-hydroxyoctadeca-9,12,15-trienoyl)-L-glutamine |
| (2S)-5-amino-2-[[(9Z,12Z,15Z,17S)-17-hydroxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5710 | 57.10% |
| Caco-2 | - | 0.8479 | 84.79% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8351 | 83.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8157 | 81.57% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9072 | 90.72% |
| BSEP inhibitior | - | 0.6153 | 61.53% |
| P-glycoprotein inhibitior | - | 0.5198 | 51.98% |
| P-glycoprotein substrate | - | 0.7033 | 70.33% |
| CYP3A4 substrate | + | 0.5109 | 51.09% |
| CYP2C9 substrate | + | 0.6007 | 60.07% |
| CYP2D6 substrate | - | 0.8545 | 85.45% |
| CYP3A4 inhibition | - | 0.8774 | 87.74% |
| CYP2C9 inhibition | - | 0.9339 | 93.39% |
| CYP2C19 inhibition | - | 0.9470 | 94.70% |
| CYP2D6 inhibition | - | 0.9356 | 93.56% |
| CYP1A2 inhibition | - | 0.8924 | 89.24% |
| CYP2C8 inhibition | - | 0.9171 | 91.71% |
| CYP inhibitory promiscuity | - | 0.9801 | 98.01% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6123 | 61.23% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9382 | 93.82% |
| Skin irritation | - | 0.8390 | 83.90% |
| Skin corrosion | - | 0.9324 | 93.24% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6474 | 64.74% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.6199 | 61.99% |
| skin sensitisation | - | 0.9447 | 94.47% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6531 | 65.31% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8407 | 84.07% |
| Acute Oral Toxicity (c) | III | 0.6344 | 63.44% |
| Estrogen receptor binding | + | 0.6476 | 64.76% |
| Androgen receptor binding | - | 0.7760 | 77.60% |
| Thyroid receptor binding | - | 0.4888 | 48.88% |
| Glucocorticoid receptor binding | + | 0.6125 | 61.25% |
| Aromatase binding | - | 0.5127 | 51.27% |
| PPAR gamma | + | 0.5291 | 52.91% |
| Honey bee toxicity | - | 0.9628 | 96.28% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5876 | 58.76% |
| Fish aquatic toxicity | - | 0.5451 | 54.51% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.50% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.97% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.70% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.64% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.50% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.84% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.73% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.30% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.46% | 90.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.30% | 90.20% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.27% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.69% | 93.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.95% | 92.29% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.86% | 89.63% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.67% | 89.34% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.65% | 89.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.82% | 97.21% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.78% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.52% | 95.56% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 81.86% | 87.16% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.06% | 97.29% |
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 | 11080349 |
| LOTUS | LTS0068346 |
| wikiData | Q105347052 |