NPs Basic Information
|
Name |
N-Acetyl-O-prenyltyrosine
|
| Molecular Formula | C16H21NO4 | |
| IUPAC Name* |
2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoicacid
|
|
| SMILES |
CC(=O)NC(Cc1ccc(OCC=C(C)C)cc1)C(=O)O
|
|
| InChI |
InChI=1S/C16H21NO4/c1-11(2)8-9-21-14-6-4-13(5-7-14)10-15(16(19)20)17-12(3)18/h4-8,15H,9-10H2,1-3H3,(H,17,18)(H,19,20)/t15-/m0/s1
|
|
| InChIKey |
YHKFAYFIUKFOFG-HNNXBMFYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 291.35 | ALogp: | 2.2 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 75.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 21 | QED Weighted: | 0.757 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.357 | MDCK Permeability: | 0.00003210 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.064 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.143 |
| 30% Bioavailability (F30%): | 0.107 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.102 | Plasma Protein Binding (PPB): | 80.80% |
| Volume Distribution (VD): | 0.276 | Fu: | 21.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.038 | CYP1A2-substrate: | 0.071 |
| CYP2C19-inhibitor: | 0.114 | CYP2C19-substrate: | 0.086 |
| CYP2C9-inhibitor: | 0.047 | CYP2C9-substrate: | 0.918 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.306 |
| CYP3A4-inhibitor: | 0.025 | CYP3A4-substrate: | 0.11 |
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ADMET: Excretion
| Clearance (CL): | 3.31 | Half-life (T1/2): | 0.773 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.9 |
| Drug-inuced Liver Injury (DILI): | 0.816 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.033 | Maximum Recommended Daily Dose: | 0.029 |
| Skin Sensitization: | 0.153 | Carcinogencity: | 0.379 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.017 |
| Respiratory Toxicity: | 0.029 |
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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 | ||
| ENC005262 |  |
0.561 | D06BLQ |  |
0.380 | ||
| ENC005261 |  |
0.534 | D02AQY |  |
0.377 | ||
| ENC005267 |  |
0.525 | D0R1QE |  |
0.366 | ||
| ENC005827 |  |
0.486 | D01UXC |  |
0.363 | ||
| ENC005828 |  |
0.486 | D0KD1U |  |
0.363 | ||
| ENC000717 |  |
0.485 | D02HXS |  |
0.360 | ||
| ENC005264 |  |
0.471 | D03XTC |  |
0.353 | ||
| ENC003452 |  |
0.452 | D0BN9X |  |
0.340 | ||
| ENC005257 |  |
0.450 | D05OFX |  |
0.338 | ||
| ENC005265 |  |
0.443 | D01CRB |  |
0.333 | ||