Santacruzamate A
| Internal ID | 443c1c12-e985-4eea-abf9-7ffcaa076293 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives |
| IUPAC Name | ethyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate |
| SMILES (Canonical) | CCOC(=O)NCCCC(=O)NCCC1=CC=CC=C1 |
| SMILES (Isomeric) | CCOC(=O)NCCCC(=O)NCCC1=CC=CC=C1 |
| InChI | InChI=1S/C15H22N2O3/c1-2-20-15(19)17-11-6-9-14(18)16-12-10-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,18)(H,17,19) |
| InChI Key | HTOYBIILVCHURC-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C15H22N2O3 |
| Molecular Weight | 278.35 g/mol |
| Exact Mass | 278.16304257 g/mol |
| Topological Polar Surface Area (TPSA) | 67.40 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.87 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| 1477949-42-0 |
| Ethyl (4-oxo-4-(phenethylamino)butyl)carbamate |
| ethyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate |
| DTXSID701046074 |
| Ethyl N-(4-oxo-4-(2-phenylethylamino)butyl)carbamate |
| RefChem:181201 |
| DTXCID101527953 |
| Ethyl 3-(phenethylcarbamoyl)propylcarbamate |
| CAY10683 |
| Santacruzamate A (CAY10683) |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9887 | 98.87% |
| Caco-2 | + | 0.5773 | 57.73% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8717 | 87.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8888 | 88.88% |
| OATP1B3 inhibitior | + | 0.9451 | 94.51% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5906 | 59.06% |
| P-glycoprotein inhibitior | - | 0.8366 | 83.66% |
| P-glycoprotein substrate | - | 0.5965 | 59.65% |
| CYP3A4 substrate | + | 0.5389 | 53.89% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8106 | 81.06% |
| CYP3A4 inhibition | - | 0.5785 | 57.85% |
| CYP2C9 inhibition | - | 0.9341 | 93.41% |
| CYP2C19 inhibition | - | 0.7094 | 70.94% |
| CYP2D6 inhibition | - | 0.7236 | 72.36% |
| CYP1A2 inhibition | - | 0.5863 | 58.63% |
| CYP2C8 inhibition | + | 0.5638 | 56.38% |
| CYP inhibitory promiscuity | - | 0.5902 | 59.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6246 | 62.46% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9678 | 96.78% |
| Skin irritation | - | 0.8677 | 86.77% |
| Skin corrosion | - | 0.9781 | 97.81% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6820 | 68.20% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5679 | 56.79% |
| skin sensitisation | - | 0.9391 | 93.91% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4926 | 49.26% |
| Acute Oral Toxicity (c) | III | 0.6032 | 60.32% |
| Estrogen receptor binding | - | 0.5772 | 57.72% |
| Androgen receptor binding | - | 0.6859 | 68.59% |
| Thyroid receptor binding | + | 0.6018 | 60.18% |
| Glucocorticoid receptor binding | - | 0.6309 | 63.09% |
| Aromatase binding | + | 0.6762 | 67.62% |
| PPAR gamma | - | 0.5461 | 54.61% |
| Honey bee toxicity | - | 0.8914 | 89.14% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8878 | 88.78% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 |
0.112 nM |
IC50 |
via Super-PRED
|
| CHEMBL1865 | Q9UBN7 | Histone deacetylase 6 |
433 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.58% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.83% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.56% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.85% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.59% | 94.73% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 92.18% | 86.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.11% | 86.33% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 88.81% | 96.67% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.15% | 97.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.87% | 95.50% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 85.74% | 93.81% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.66% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 85.20% | 97.50% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.94% | 85.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.63% | 91.11% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 82.24% | 89.33% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.99% | 92.67% |
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 | 72946782 |
| LOTUS | LTS0078474 |
| wikiData | Q27088688 |