(2S,2'S)-Pyrosaccharopine
| Internal ID | b4e39416-c263-4d29-8b94-5bfdf35eb19a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Proline and derivatives |
| IUPAC Name | 1-(5-amino-5-carboxypentyl)-5-oxopyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | C1CC(=O)N(C1C(=O)O)CCCCC(C(=O)O)N |
| SMILES (Isomeric) | C1CC(=O)N(C1C(=O)O)CCCCC(C(=O)O)N |
| InChI | InChI=1S/C11H18N2O5/c12-7(10(15)16)3-1-2-6-13-8(11(17)18)4-5-9(13)14/h7-8H,1-6,12H2,(H,15,16)(H,17,18) |
| InChI Key | KZGLERZNBKMMPP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H18N2O5 |
| Molecular Weight | 258.27 g/mol |
| Exact Mass | 258.12157168 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | -3.10 |
| Atomic LogP (AlogP) | -0.36 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| CHEBI:173839 |
| 1-(5-AMINO-5-CARBOXYPENTYL)-5-OXOPYRROLIDINE-2-CARBOXYLIC ACID |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6378 | 63.78% |
| Caco-2 | - | 0.7752 | 77.52% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6627 | 66.27% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9693 | 96.93% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8377 | 83.77% |
| P-glycoprotein inhibitior | - | 0.9407 | 94.07% |
| P-glycoprotein substrate | - | 0.8336 | 83.36% |
| CYP3A4 substrate | - | 0.5251 | 52.51% |
| CYP2C9 substrate | - | 0.6108 | 61.08% |
| CYP2D6 substrate | - | 0.7782 | 77.82% |
| CYP3A4 inhibition | - | 0.9805 | 98.05% |
| CYP2C9 inhibition | - | 0.9677 | 96.77% |
| CYP2C19 inhibition | - | 0.9661 | 96.61% |
| CYP2D6 inhibition | - | 0.9743 | 97.43% |
| CYP1A2 inhibition | - | 0.9540 | 95.40% |
| CYP2C8 inhibition | - | 0.9756 | 97.56% |
| CYP inhibitory promiscuity | - | 1.0000 | 100.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6643 | 66.43% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9504 | 95.04% |
| Skin irritation | - | 0.7807 | 78.07% |
| Skin corrosion | - | 0.9322 | 93.22% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7581 | 75.81% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6146 | 61.46% |
| skin sensitisation | - | 0.9382 | 93.82% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8512 | 85.12% |
| Acute Oral Toxicity (c) | III | 0.5729 | 57.29% |
| Estrogen receptor binding | - | 0.5872 | 58.72% |
| Androgen receptor binding | - | 0.5467 | 54.67% |
| Thyroid receptor binding | - | 0.7694 | 76.94% |
| Glucocorticoid receptor binding | + | 0.6335 | 63.35% |
| Aromatase binding | - | 0.7389 | 73.89% |
| PPAR gamma | - | 0.5900 | 59.00% |
| Honey bee toxicity | - | 0.9809 | 98.09% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.6714 | 67.14% |
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 | 98.32% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.89% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.95% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.72% | 93.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 89.68% | 93.04% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.61% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.05% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.00% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.26% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.79% | 90.71% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.79% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.43% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.19% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.21% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.60% | 91.11% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.21% | 98.33% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 81.05% | 96.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.50% | 97.25% |
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 | 131752421 |
| LOTUS | LTS0033890 |
| wikiData | Q105148135 |