NPs Basic Information
|
Name |
cyclo-(Leu-4-OH-Pro)
|
| Molecular Formula | C12H20N2O3 | |
| IUPAC Name* |
7-hydroxy-3-(3-methylbutyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
|
|
| SMILES |
CC(C)CCC1NC(=O)C2CC(O)CN2C1=O
|
|
| InChI |
InChI=1S/C12H20N2O3/c1-7(2)3-4-9-12(17)14-6-8(15)5-10(14)11(16)13-9/h7-10,15H,3-6H2,1-2H3,(H,13,16)/t8?,9-,10-/m0/s1
|
|
| InChIKey |
FAELWZPGEWIWGM-AGROOBSYSA-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: | 240.3 | ALogp: | -0.1 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.745 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.782 | MDCK Permeability: | 0.00015663 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.113 |
| Human Intestinal Absorption (HIA): | 0.085 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.281 | Plasma Protein Binding (PPB): | 11.31% |
| Volume Distribution (VD): | 0.712 | Fu: | 72.92% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.089 |
| CYP2C19-inhibitor: | 0.051 | CYP2C19-substrate: | 0.772 |
| CYP2C9-inhibitor: | 0.024 | CYP2C9-substrate: | 0.797 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.183 |
| CYP3A4-inhibitor: | 0.025 | CYP3A4-substrate: | 0.211 |
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ADMET: Excretion
| Clearance (CL): | 6.09 | Half-life (T1/2): | 0.612 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.858 |
| Drug-inuced Liver Injury (DILI): | 0.259 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.291 | Maximum Recommended Daily Dose: | 0.383 |
| Skin Sensitization: | 0.132 | Carcinogencity: | 0.047 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.02 |
| Respiratory Toxicity: | 0.066 |
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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 |  |
0.780 | D0R2KF |  |
0.276 | ||
| ENC005846 |  |
0.780 | D0R6BR |  |
0.239 | ||
| ENC005481 |  |
0.706 | D0CL9S |  |
0.227 | ||
| ENC005483 |  |
0.588 | D0CT4D |  |
0.211 | ||
| ENC005976 |  |
0.552 | D0TS1Z |  |
0.211 | ||
| ENC005970 |  |
0.516 | D09PZO |  |
0.211 | ||
| ENC005847 |  |
0.493 | D04CSZ |  |
0.210 | ||
| ENC002030 |  |
0.493 | D0Z4BV |  |
0.210 | ||
| ENC000834 |  |
0.475 | D05BQK |  |
0.205 | ||
| ENC001907 |  |
0.475 | D03QWT |  |
0.204 | ||