NPs Basic Information
|
Name |
N-(4'-hydroxyprenyl)-cyclo(alanyltryptophyl)
|
| Molecular Formula | C19H23N3O3 | |
| IUPAC Name* |
(3S,6S)-3-[[1-[(E)-4-hydroxy-3-methylbut-2-enyl]indol-3-yl]methyl]-6-methylpiperazine-2,5-dione
|
|
| SMILES |
C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=CN(C3=CC=CC=C32)C/C=C(\C)/CO
|
|
| InChI |
InChI=1S/C19H23N3O3/c1-12(11-23)7-8-22-10-14(15-5-3-4-6-17(15)22)9-16-19(25)20-13(2)18(24)21-16/h3-7,10,13,16,23H,8-9,11H2,1-2H3,(H,20,25)(H,21,24)/b12-7+/t13-,16-/m0/s1
|
|
| InChIKey |
LMTOFPFSRGQYTF-TWSPDMLNSA-N
|
|
| Synonyms |
N-(4'-hydroxyprenyl)-cyclo(alanyltryptophyl)
|
|
| CAS | NA | |
| PubChem CID | 139590419 | |
| 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: | 341.4 | ALogp: | 1.5 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.722 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.061 | MDCK Permeability: | 0.00000451 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.055 |
| Human Intestinal Absorption (HIA): | 0.096 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.59 | Plasma Protein Binding (PPB): | 65.08% |
| Volume Distribution (VD): | 0.737 | Fu: | 44.82% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.076 | CYP1A2-substrate: | 0.079 |
| CYP2C19-inhibitor: | 0.217 | CYP2C19-substrate: | 0.073 |
| CYP2C9-inhibitor: | 0.232 | CYP2C9-substrate: | 0.312 |
| CYP2D6-inhibitor: | 0.034 | CYP2D6-substrate: | 0.294 |
| CYP3A4-inhibitor: | 0.287 | CYP3A4-substrate: | 0.16 |
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ADMET: Excretion
| Clearance (CL): | 4.466 | Half-life (T1/2): | 0.742 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.552 |
| Drug-inuced Liver Injury (DILI): | 0.367 | AMES Toxicity: | 0.622 |
| Rat Oral Acute Toxicity: | 0.362 | Maximum Recommended Daily Dose: | 0.323 |
| Skin Sensitization: | 0.108 | Carcinogencity: | 0.213 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.216 |
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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 | ||
| ENC003218 |  |
0.565 | D05EPM |  |
0.273 | ||
| ENC001987 |  |
0.505 | D0K7WK |  |
0.267 | ||
| ENC002631 |  |
0.462 | D0RA9E |  |
0.260 | ||
| ENC004711 |  |
0.449 | D06GKN |  |
0.255 | ||
| ENC002069 |  |
0.419 | D07RGW |  |
0.253 | ||
| ENC001909 |  |
0.398 | D08UMH |  |
0.253 | ||
| ENC002255 |  |
0.395 | D03GET |  |
0.247 | ||
| ENC003866 |  |
0.387 | D0Y7RW |  |
0.245 | ||
| ENC003867 |  |
0.387 | D05EJG |  |
0.244 | ||
| ENC005470 |  |
0.381 | D06ZPS |  |
0.243 | ||