NPs Basic Information
|
Name |
l-Proline, N-allyloxycarbonyl-, heptadecyl ester
|
| Molecular Formula | C26H47NO4 | |
| IUPAC Name* |
2-O-heptadecyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate
|
|
| SMILES |
CCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)OCC=C
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|
| InChI |
InChI=1S/C26H47NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30-25(28)24-20-19-21-27(24)26(29)31-22-4-2/h4,24H,2-3,5-23H2,1H3
|
|
| InChIKey |
UDEKIWFRXKOMMF-UHFFFAOYSA-N
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|
| Synonyms |
l-Proline, N-allyloxycarbonyl-, heptadecyl ester
|
|
| CAS | NA | |
| PubChem CID | 6424275 | |
| 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: | 437.7 | ALogp: | 9.5 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 21 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 31 | QED Weighted: | 0.122 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.917 | MDCK Permeability: | 0.00002090 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.001 | 20% Bioavailability (F20%): | 0.868 |
| 30% Bioavailability (F30%): | 0.995 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.101 | Plasma Protein Binding (PPB): | 98.54% |
| Volume Distribution (VD): | 1.13 | Fu: | 1.63% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.115 | CYP1A2-substrate: | 0.164 |
| CYP2C19-inhibitor: | 0.371 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.161 | CYP2C9-substrate: | 0.901 |
| CYP2D6-inhibitor: | 0.495 | CYP2D6-substrate: | 0.12 |
| CYP3A4-inhibitor: | 0.76 | CYP3A4-substrate: | 0.108 |
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ADMET: Excretion
| Clearance (CL): | 3.33 | Half-life (T1/2): | 0.049 |
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ADMET: Toxicity
| hERG Blockers: | 0.43 | Human Hepatotoxicity (H-HT): | 0.216 |
| Drug-inuced Liver Injury (DILI): | 0.346 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.046 | Maximum Recommended Daily Dose: | 0.042 |
| Skin Sensitization: | 0.961 | Carcinogencity: | 0.166 |
| Eye Corrosion: | 0.014 | Eye Irritation: | 0.064 |
| Respiratory Toxicity: | 0.643 |
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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 | ||
| ENC003070 |  |
0.707 | D00FGR |  |
0.451 | ||
| ENC003069 |  |
0.616 | D07ILQ |  |
0.447 | ||
| ENC001243 |  |
0.566 | D00AOJ |  |
0.444 | ||
| ENC000424 |  |
0.553 | D0Z5SM |  |
0.430 | ||
| ENC000589 |  |
0.548 | D05ATI |  |
0.374 | ||
| ENC001163 |  |
0.544 | D00STJ |  |
0.362 | ||
| ENC000258 |  |
0.535 | D0O1PH |  |
0.360 | ||
| ENC001218 |  |
0.535 | D00MLW |  |
0.341 | ||
| ENC003077 |  |
0.531 | D0T9TJ |  |
0.336 | ||
| ENC002300 |  |
0.528 | D03ZJE |  |
0.298 | ||