NPs Basic Information
|
Name |
Prolyltyrosine
|
| Molecular Formula | C14H18N2O4 | |
| IUPAC Name* |
3-(4-hydroxyphenyl)-2-(pyrrolidine-2-carbonylamino)propanoic acid
|
|
| SMILES |
C1CC(NC1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O
|
|
| InChI |
InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)
|
|
| InChIKey |
OIDKVWTWGDWMHY-UHFFFAOYSA-N
|
|
| Synonyms |
prolyltyrosine; (S)-3-(4-Hydroxyphenyl)-2-((S)-pyrrolidine-2-carboxamido)Propanoic acid; PY dipeptide; P-Y Dipeptide; Proline Tyrosine dipeptide; Proline-Tyrosine dipeptide; FT-0773951
|
|
| CAS | NA | |
| PubChem CID | 22395834 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 278.3 | ALogp: | -2.4 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.634 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.1 | MDCK Permeability: | 0.00000447 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.334 | 20% Bioavailability (F20%): | 0.948 |
| 30% Bioavailability (F30%): | 0.965 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.122 | Plasma Protein Binding (PPB): | 17.93% |
| Volume Distribution (VD): | 0.493 | Fu: | 81.80% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.009 | CYP1A2-substrate: | 0.059 |
| CYP2C19-inhibitor: | 0.06 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.696 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.398 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.029 |
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ADMET: Excretion
| Clearance (CL): | 3.595 | Half-life (T1/2): | 0.875 |
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ADMET: Toxicity
| hERG Blockers: | 0.048 | Human Hepatotoxicity (H-HT): | 0.222 |
| Drug-inuced Liver Injury (DILI): | 0.057 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.287 | Maximum Recommended Daily Dose: | 0.127 |
| Skin Sensitization: | 0.157 | Carcinogencity: | 0.263 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.014 |
| Respiratory Toxicity: | 0.105 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC003452 |  |
0.522 | D01CRB |  |
0.468 | ||
| ENC000129 |  |
0.468 | D06PSS |  |
0.395 | ||
| ENC000006 |  |
0.410 | D0B3QM |  |
0.368 | ||
| ENC005220 |  |
0.395 | D0W1RY |  |
0.359 | ||
| ENC005815 |  |
0.390 | D0X5SJ |  |
0.357 | ||
| ENC000717 |  |
0.386 | D0L0SW |  |
0.330 | ||
| ENC000774 |  |
0.365 | D0BN9X |  |
0.330 | ||
| ENC005206 |  |
0.358 | D0S2BV |  |
0.324 | ||
| ENC005092 |  |
0.358 | D02AQY |  |
0.324 | ||
| ENC005408 |  |
0.358 | D0DZ3X |  |
0.322 | ||