Ndelta-acetyl-L-ornithine
| Internal ID | 3f59cb12-271b-4f58-a327-7767e941f14e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids |
| IUPAC Name | (2S)-5-acetamido-2-azaniumylpentanoate |
| SMILES (Canonical) | CC(=O)NCCCC(C(=O)[O-])[NH3+] |
| SMILES (Isomeric) | CC(=O)NCCC[C@@H](C(=O)[O-])[NH3+] |
| InChI | InChI=1S/C7H14N2O3/c1-5(10)9-4-2-3-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 |
| InChI Key | SRXKAYJJGAAOBP-LURJTMIESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C7H14N2O3 |
| Molecular Weight | 174.20 g/mol |
| Exact Mass | 174.10044231 g/mol |
| Topological Polar Surface Area (TPSA) | 96.90 Ų |
| XlogP | -2.70 |
| Atomic LogP (AlogP) | -2.74 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| L-N-delta-acetylornithine |
| Ndelta-acetyl-L-ornithine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6714 | 67.14% |
| Caco-2 | - | 0.9483 | 94.83% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5737 | 57.37% |
| OATP2B1 inhibitior | - | 0.8398 | 83.98% |
| OATP1B1 inhibitior | + | 0.9429 | 94.29% |
| OATP1B3 inhibitior | + | 0.9504 | 95.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9799 | 97.99% |
| P-glycoprotein inhibitior | - | 0.9915 | 99.15% |
| P-glycoprotein substrate | - | 0.5000 | 50.00% |
| CYP3A4 substrate | - | 0.5895 | 58.95% |
| CYP2C9 substrate | - | 0.6154 | 61.54% |
| CYP2D6 substrate | - | 0.8418 | 84.18% |
| CYP3A4 inhibition | - | 0.9677 | 96.77% |
| CYP2C9 inhibition | - | 0.9415 | 94.15% |
| CYP2C19 inhibition | - | 0.8967 | 89.67% |
| CYP2D6 inhibition | - | 0.9648 | 96.48% |
| CYP1A2 inhibition | - | 0.9120 | 91.20% |
| CYP2C8 inhibition | - | 0.9921 | 99.21% |
| CYP inhibitory promiscuity | - | 0.9635 | 96.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6979 | 69.79% |
| Eye corrosion | - | 0.9624 | 96.24% |
| Eye irritation | - | 0.9565 | 95.65% |
| Skin irritation | - | 0.8023 | 80.23% |
| Skin corrosion | - | 0.9254 | 92.54% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7429 | 74.29% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9377 | 93.77% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.4784 | 47.84% |
| Acute Oral Toxicity (c) | III | 0.5458 | 54.58% |
| Estrogen receptor binding | - | 0.8811 | 88.11% |
| Androgen receptor binding | - | 0.7892 | 78.92% |
| Thyroid receptor binding | - | 0.8507 | 85.07% |
| Glucocorticoid receptor binding | - | 0.9284 | 92.84% |
| Aromatase binding | - | 0.9265 | 92.65% |
| PPAR gamma | - | 0.8514 | 85.14% |
| Honey bee toxicity | - | 0.9319 | 93.19% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.7354 | 73.54% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.25% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.09% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.58% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.77% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.93% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.72% | 98.59% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.39% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.96% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.87% | 91.19% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.65% | 85.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.47% | 91.24% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.29% | 92.86% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.17% | 96.90% |
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compound!
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