Pyloricidin C
| Internal ID | 819d8cad-e040-448f-a39e-06a326d5cc30 |
| Taxonomy | Phenylpropanoids and polyketides > Phenylpropanoic acids |
| IUPAC Name | (3R)-3-[[(2R,3S,4S,5R)-5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid |
| SMILES (Canonical) | CC(C)CC(C(=O)NC(CO)C(C(C(C(=O)NC(CC(=O)O)C1=CC=CC=C1)O)O)O)N |
| SMILES (Isomeric) | CC(C)C[C@@H](C(=O)N[C@H](CO)[C@@H]([C@@H]([C@H](C(=O)N[C@H](CC(=O)O)C1=CC=CC=C1)O)O)O)N |
| InChI | InChI=1S/C21H33N3O8/c1-11(2)8-13(22)20(31)24-15(10-25)17(28)18(29)19(30)21(32)23-14(9-16(26)27)12-6-4-3-5-7-12/h3-7,11,13-15,17-19,25,28-30H,8-10,22H2,1-2H3,(H,23,32)(H,24,31)(H,26,27)/t13-,14+,15+,17-,18-,19+/m0/s1 |
| InChI Key | PSSAPTMCCOBBEJ-ZXPQYSFNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H33N3O8 |
| Molecular Weight | 455.50 g/mol |
| Exact Mass | 455.22676502 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | -4.10 |
| Atomic LogP (AlogP) | -1.75 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 13 |
| (3R)-3-(((2R,3S,4S,5R)-5-(((2S)-2-amino-4-methylpentanoyl)amino)-2,3,4,6-tetrahydroxyhexanoyl)amino)-3-phenylpropanoic acid |
| (3R)-3-[[(2R,3S,4S,5R)-5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid |
| RefChem:177377 |
| CHEBI:212452 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7111 | 71.11% |
| Caco-2 | - | 0.9223 | 92.23% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5949 | 59.49% |
| OATP2B1 inhibitior | - | 0.7232 | 72.32% |
| OATP1B1 inhibitior | + | 0.9365 | 93.65% |
| OATP1B3 inhibitior | + | 0.9130 | 91.30% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7583 | 75.83% |
| P-glycoprotein inhibitior | - | 0.7468 | 74.68% |
| P-glycoprotein substrate | + | 0.6088 | 60.88% |
| CYP3A4 substrate | + | 0.5078 | 50.78% |
| CYP2C9 substrate | + | 0.5821 | 58.21% |
| CYP2D6 substrate | - | 0.7863 | 78.63% |
| CYP3A4 inhibition | - | 0.8921 | 89.21% |
| CYP2C9 inhibition | - | 0.8801 | 88.01% |
| CYP2C19 inhibition | - | 0.8779 | 87.79% |
| CYP2D6 inhibition | - | 0.9221 | 92.21% |
| CYP1A2 inhibition | - | 0.9323 | 93.23% |
| CYP2C8 inhibition | - | 0.8796 | 87.96% |
| CYP inhibitory promiscuity | - | 0.9694 | 96.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8111 | 81.11% |
| Carcinogenicity (trinary) | Non-required | 0.7392 | 73.92% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9790 | 97.90% |
| Skin irritation | - | 0.8529 | 85.29% |
| Skin corrosion | - | 0.9682 | 96.82% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6773 | 67.73% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5738 | 57.38% |
| skin sensitisation | - | 0.9085 | 90.85% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8201 | 82.01% |
| Acute Oral Toxicity (c) | III | 0.6265 | 62.65% |
| Estrogen receptor binding | + | 0.6509 | 65.09% |
| Androgen receptor binding | - | 0.4883 | 48.83% |
| Thyroid receptor binding | + | 0.5337 | 53.37% |
| Glucocorticoid receptor binding | + | 0.5742 | 57.42% |
| Aromatase binding | - | 0.5349 | 53.49% |
| PPAR gamma | + | 0.5737 | 57.37% |
| Honey bee toxicity | - | 0.9518 | 95.18% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.6711 | 67.11% |
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 | 99.20% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.44% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.98% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.92% | 83.82% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.91% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.22% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.11% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.70% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.01% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.00% | 94.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.83% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.28% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 83.91% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.45% | 95.50% |
| CHEMBL3776 | Q14790 | Caspase-8 | 82.05% | 97.06% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.96% | 89.63% |
| CHEMBL3308 | P55212 | Caspase-6 | 81.82% | 97.56% |
| CHEMBL268 | P43235 | Cathepsin K | 81.51% | 96.85% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.21% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.94% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.71% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588378 |
| LOTUS | LTS0044930 |
| wikiData | Q105214373 |