1-Pentanaminium, 5-amino-1,5-dicarboxy-N,N,N-trimethyl-, inner salt
| Internal ID | fd28cc5e-5b0a-4c3a-a606-1cc952e5ec37 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | 2-amino-7-hydroxy-7-oxo-6-(trimethylazaniumyl)heptanoate |
| SMILES (Canonical) | C[N+](C)(C)C(CCCC(C(=O)[O-])N)C(=O)O |
| SMILES (Isomeric) | C[N+](C)(C)C(CCCC(C(=O)[O-])N)C(=O)O |
| InChI | InChI=1S/C10H20N2O4/c1-12(2,3)8(10(15)16)6-4-5-7(11)9(13)14/h7-8H,4-6,11H2,1-3H3,(H-,13,14,15,16) |
| InChI Key | XOURCSOJIOBYPI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H20N2O4 |
| Molecular Weight | 232.28 g/mol |
| Exact Mass | 232.14230712 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | -2.00 |
| Atomic LogP (AlogP) | -1.61 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| 1-Pentanaminium, 5-amino-1,5-dicarboxy-N,N,N-trimethyl-, inner salt |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9626 | 96.26% |
| Caco-2 | - | 0.5773 | 57.73% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.6655 | 66.55% |
| OATP2B1 inhibitior | - | 0.8416 | 84.16% |
| OATP1B1 inhibitior | + | 0.9307 | 93.07% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9861 | 98.61% |
| P-glycoprotein inhibitior | - | 0.9651 | 96.51% |
| P-glycoprotein substrate | - | 0.8632 | 86.32% |
| CYP3A4 substrate | - | 0.6502 | 65.02% |
| CYP2C9 substrate | - | 0.6044 | 60.44% |
| CYP2D6 substrate | - | 0.8301 | 83.01% |
| CYP3A4 inhibition | - | 0.9152 | 91.52% |
| CYP2C9 inhibition | - | 0.9219 | 92.19% |
| CYP2C19 inhibition | - | 0.9212 | 92.12% |
| CYP2D6 inhibition | - | 0.9408 | 94.08% |
| CYP1A2 inhibition | - | 0.9112 | 91.12% |
| CYP2C8 inhibition | - | 0.9673 | 96.73% |
| CYP inhibitory promiscuity | - | 0.9968 | 99.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6599 | 65.99% |
| Eye corrosion | - | 0.9390 | 93.90% |
| Eye irritation | - | 0.6034 | 60.34% |
| Skin irritation | - | 0.7681 | 76.81% |
| Skin corrosion | - | 0.8059 | 80.59% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6387 | 63.87% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8932 | 89.32% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7663 | 76.63% |
| Acute Oral Toxicity (c) | III | 0.6125 | 61.25% |
| Estrogen receptor binding | - | 0.6000 | 60.00% |
| Androgen receptor binding | - | 0.6203 | 62.03% |
| Thyroid receptor binding | - | 0.7814 | 78.14% |
| Glucocorticoid receptor binding | - | 0.7158 | 71.58% |
| Aromatase binding | - | 0.7649 | 76.49% |
| PPAR gamma | - | 0.7986 | 79.86% |
| Honey bee toxicity | - | 0.9862 | 98.62% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.6666 | 66.66% |
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 | 99.63% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.21% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.10% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.57% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.42% | 96.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.52% | 92.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.57% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.15% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.91% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.81% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.10% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.81% | 97.21% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.51% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.30% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 179111 |
| LOTUS | LTS0035110 |
| wikiData | Q82883614 |