NPs Basic Information
|
Name |
Cyclo(Leu/Ile-Hyp)
|
| Molecular Formula | C11H18N2O3 | |
| IUPAC Name* |
7-hydroxy-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
|
|
| SMILES |
CC(C)CC1NC(=O)C2CC(O)CN2C1=O
|
|
| InChI |
InChI=1S/C11H18N2O3/c1-6(2)3-8-11(16)13-5-7(14)4-9(13)10(15)12-8/h6-9,14H,3-5H2,1-2H3,(H,12,15)
|
|
| InChIKey |
YEHIUWVXPQQDMC-UHFFFAOYSA-N
|
|
| Synonyms |
NA
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|
| 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: | 226.28 | ALogp: | -0.5 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.693 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.872 | MDCK Permeability: | 0.00028594 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.102 |
| Human Intestinal Absorption (HIA): | 0.069 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.211 | Plasma Protein Binding (PPB): | 5.36% |
| Volume Distribution (VD): | 0.696 | Fu: | 82.33% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.084 |
| CYP2C19-inhibitor: | 0.046 | CYP2C19-substrate: | 0.669 |
| CYP2C9-inhibitor: | 0.019 | CYP2C9-substrate: | 0.603 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.177 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.218 |
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ADMET: Excretion
| Clearance (CL): | 5.881 | Half-life (T1/2): | 0.61 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.866 |
| Drug-inuced Liver Injury (DILI): | 0.339 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.174 | Maximum Recommended Daily Dose: | 0.358 |
| Skin Sensitization: | 0.122 | Carcinogencity: | 0.042 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.021 |
| Respiratory Toxicity: | 0.068 |
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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 | ||
 |
D0R2KF |  |
0.288 | ||||
|
D0CL9S |  |
0.236 | ||||
|
D09PJX |  |
0.230 | ||||
|
D04CSZ |  |
0.220 | ||||
|
D0Z4BV |  |
0.220 | ||||
|
D09PZO |  |
0.219 | ||||
|
D0TS1Z |  |
0.219 | ||||
|
D03QWT |  |
0.211 | ||||
|
D0S8LV |  |
0.207 | ||||
|
D0O5FY |  |
0.204 | ||||