NPs Basic Information
|
Name |
cyclo-(Ala-trans-4-OH-Pro)
|
| Molecular Formula | C8H12N2O3 | |
| IUPAC Name* |
7-hydroxy-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
|
|
| SMILES |
CC1NC(=O)C2CC(O)CN2C1=O
|
|
| InChI |
InChI=1S/C8H12N2O3/c1-4-8(13)10-3-5(11)2-6(10)7(12)9-4/h4-6,11H,2-3H2,1H3,(H,9,12)/t4-,5?,6-/m0/s1
|
|
| InChIKey |
JBVUOARNEYAAOS-BZWZBFKDSA-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: | 184.19 | ALogp: | -1.5 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 13 | QED Weighted: | 0.508 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.382 | MDCK Permeability: | 0.00043530 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.135 |
| Human Intestinal Absorption (HIA): | 0.526 | 20% Bioavailability (F20%): | 0.037 |
| 30% Bioavailability (F30%): | 0.045 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.273 | Plasma Protein Binding (PPB): | 5.29% |
| Volume Distribution (VD): | 0.575 | Fu: | 88.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.007 | CYP1A2-substrate: | 0.081 |
| CYP2C19-inhibitor: | 0.039 | CYP2C19-substrate: | 0.263 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.166 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.162 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.075 |
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ADMET: Excretion
| Clearance (CL): | 3.076 | Half-life (T1/2): | 0.646 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.811 |
| Drug-inuced Liver Injury (DILI): | 0.196 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.035 | Maximum Recommended Daily Dose: | 0.461 |
| Skin Sensitization: | 0.121 | Carcinogencity: | 0.014 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.029 |
| Respiratory Toxicity: | 0.089 |
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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 | ||
| ENC005972 |  |
0.625 | D0CL9S |  |
0.246 | ||
| ENC005846 |  |
0.625 | D03KXY |  |
0.231 | ||
| ENC005481 |  |
0.617 | D0Z4BV |  |
0.231 | ||
| ENC005482 |  |
0.588 | D0R2KF |  |
0.229 | ||
| ENC004743 |  |
0.545 | D09PZO |  |
0.227 | ||
| ENC001820 |  |
0.545 | D0TS1Z |  |
0.227 | ||
| ENC002258 |  |
0.545 | D01XYJ |  |
0.208 | ||
| ENC005847 |  |
0.483 | D05RHI |  |
0.205 | ||
| ENC002030 |  |
0.483 | D0O5FY |  |
0.195 | ||
| ENC005976 |  |
0.463 | D02IIW |  |
0.192 | ||