L-Glutamic acid, N-[(phenylmethoxy)carbonyl]-, 1-(phenylmethyl) ester, 5-[2-[2-(phenylmethoxy)phenyl]hydrazide]
| Internal ID | 8b6df025-a1f6-4348-bcbc-eed988cbbc2e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamine and derivatives |
| IUPAC Name | benzyl (2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-[2-(2-phenylmethoxyphenyl)hydrazinyl]pentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H33N3O6/c37-31(36-35-28-18-10-11-19-30(28)40-22-25-12-4-1-5-13-25)21-20-29(32(38)41-23-26-14-6-2-7-15-26)34-33(39)42-24-27-16-8-3-9-17-27/h1-19,29,35H,20-24H2,(H,34,39)(H,36,37)/t29-/m0/s1 |
| InChI Key | ZGTFRFXBWYXDCW-LJAQVGFWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C33H33N3O6 |
| Molecular Weight | 567.60 g/mol |
| Exact Mass | 567.23693578 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.53 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 14 |
| DTXSID401108271 |
| 1245795-18-9 |
| L-Glutamic acid, N-[(phenylmethoxy)carbonyl]-, 1-(phenylmethyl) ester, 5-[2-[2-(phenylmethoxy)phenyl]hydrazide] |
![2D Structure of L-Glutamic acid, N-[(phenylmethoxy)carbonyl]-, 1-(phenylmethyl) ester, 5-[2-[2-(phenylmethoxy)phenyl]hydrazide]](https://plantaedb.com/storage/docs/compounds/2023/11/bf4f4b90-8578-11ee-b355-452d90d9f205.jpg "2D Structure of L-Glutamic acid, N-[(phenylmethoxy)carbonyl]-, 1-(phenylmethyl) ester, 5-[2-[2-(phenylmethoxy)phenyl]hydrazide]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8931 | 89.31% |
| Caco-2 | - | 0.8803 | 88.03% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.9096 | 90.96% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.9158 | 91.58% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9793 | 97.93% |
| P-glycoprotein inhibitior | + | 0.8942 | 89.42% |
| P-glycoprotein substrate | - | 0.8422 | 84.22% |
| CYP3A4 substrate | + | 0.5661 | 56.61% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7557 | 75.57% |
| CYP3A4 inhibition | - | 0.9009 | 90.09% |
| CYP2C9 inhibition | - | 0.8562 | 85.62% |
| CYP2C19 inhibition | + | 0.7349 | 73.49% |
| CYP2D6 inhibition | - | 0.9041 | 90.41% |
| CYP1A2 inhibition | - | 0.6643 | 66.43% |
| CYP2C8 inhibition | - | 0.5663 | 56.63% |
| CYP inhibitory promiscuity | - | 0.6094 | 60.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Non-required | 0.5847 | 58.47% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9601 | 96.01% |
| Skin irritation | - | 0.8088 | 80.88% |
| Skin corrosion | - | 0.9469 | 94.69% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8818 | 88.18% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5607 | 56.07% |
| skin sensitisation | - | 0.9113 | 91.13% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.4912 | 49.12% |
| Acute Oral Toxicity (c) | III | 0.7028 | 70.28% |
| Estrogen receptor binding | + | 0.6899 | 68.99% |
| Androgen receptor binding | + | 0.5945 | 59.45% |
| Thyroid receptor binding | - | 0.5399 | 53.99% |
| Glucocorticoid receptor binding | - | 0.4697 | 46.97% |
| Aromatase binding | - | 0.6871 | 68.71% |
| PPAR gamma | + | 0.7763 | 77.63% |
| Honey bee toxicity | - | 0.6864 | 68.64% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9824 | 98.24% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.46% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.31% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.99% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.53% | 90.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.74% | 97.64% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.60% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.29% | 96.09% |
| CHEMBL3891 | P07384 | Calpain 1 | 89.56% | 93.04% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 88.98% | 97.53% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 88.54% | 92.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.39% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.71% | 98.75% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.57% | 94.23% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.58% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.01% | 82.69% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.74% | 94.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.23% | 96.00% |
| CHEMBL3761 | Q9HCG7 | Beta-glucosidase | 81.70% | 99.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.44% | 85.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.13% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 49863075 |
| LOTUS | LTS0157032 |
| wikiData | Q105375428 |