N-Benzoyl-1-phenylalanyl-1-phenylalaninol acetate
| Internal ID | 361afa07-0f53-437b-be69-b6a204116fc1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives |
| IUPAC Name | [(2S)-2-[(2-benzamido-3-phenylpropanoyl)amino]-3-phenylpropyl] acetate |
| SMILES (Canonical) | CC(=O)OCC(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 |
| SMILES (Isomeric) | CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 |
| InChI | InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25?/m0/s1 |
| InChI Key | VZPAURMDJZOGHU-SKCDSABHSA-N |
| Popularity | 31 references in papers |
| Molecular Formula | C27H28N2O4 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.20490738 g/mol |
| Topological Polar Surface Area (TPSA) | 84.50 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| UNII-2Z6NA534YE |
| SCHEMBL30004267 |
| CHEBI:194125 |
| 6.N-Benzoylphenylalanylphenylalinol acetate |
| NS00094928 |
| E80628 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9593 | 95.93% |
| Caco-2 | - | 0.5718 | 57.18% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7463 | 74.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9061 | 90.61% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8899 | 88.99% |
| BSEP inhibitior | + | 0.9545 | 95.45% |
| P-glycoprotein inhibitior | + | 0.7768 | 77.68% |
| P-glycoprotein substrate | - | 0.5722 | 57.22% |
| CYP3A4 substrate | + | 0.5288 | 52.88% |
| CYP2C9 substrate | - | 0.6106 | 61.06% |
| CYP2D6 substrate | - | 0.8447 | 84.47% |
| CYP3A4 inhibition | + | 0.7116 | 71.16% |
| CYP2C9 inhibition | - | 0.7600 | 76.00% |
| CYP2C19 inhibition | - | 0.7748 | 77.48% |
| CYP2D6 inhibition | - | 0.8246 | 82.46% |
| CYP1A2 inhibition | - | 0.8196 | 81.96% |
| CYP2C8 inhibition | - | 0.7744 | 77.44% |
| CYP inhibitory promiscuity | - | 0.6038 | 60.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7020 | 70.20% |
| Carcinogenicity (trinary) | Non-required | 0.7243 | 72.43% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.9565 | 95.65% |
| Skin irritation | - | 0.8445 | 84.45% |
| Skin corrosion | - | 0.9722 | 97.22% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9392 | 93.92% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9406 | 94.06% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7653 | 76.53% |
| Acute Oral Toxicity (c) | III | 0.6698 | 66.98% |
| Estrogen receptor binding | + | 0.6393 | 63.93% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.6428 | 64.28% |
| Glucocorticoid receptor binding | - | 0.5817 | 58.17% |
| Aromatase binding | - | 0.5578 | 55.78% |
| PPAR gamma | + | 0.5203 | 52.03% |
| Honey bee toxicity | - | 0.9070 | 90.70% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9668 | 96.68% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.96% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.21% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 93.65% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.34% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.66% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.14% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.19% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.11% | 95.56% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 85.94% | 96.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.50% | 95.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.26% | 100.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 84.79% | 89.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.82% | 97.21% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 82.67% | 98.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.51% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.01% | 94.73% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.76% | 87.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 124319 |
| NPASS | NPC113877 |
| LOTUS | LTS0163723 |
| wikiData | Q104398742 |