NPs Basic Information
|
Name |
Nigrosporaamides B
|
| Molecular Formula | C13H20N2O4 | |
| IUPAC Name* |
[3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetate
|
|
| SMILES |
CC(=O)OC1CC2C(=O)NC(CC(C)C)C(=O)N2C1
|
|
| InChI |
InChI=1S/C13H20N2O4/c1-7(2)4-10-13(18)15-6-9(19-8(3)16)5-11(15)12(17)14-10/h7,9-11H,4-6H2,1-3H3,(H,14,17)/t9-,10+,11+/m1/s1
|
|
| InChIKey |
WLYUQZZITXMTRS-VWYCJHECSA-N
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|
| 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: | 268.31 | ALogp: | 0.1 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 75.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.755 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.828 | MDCK Permeability: | 0.00015131 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.29 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.5 | Plasma Protein Binding (PPB): | 7.51% |
| Volume Distribution (VD): | 0.627 | Fu: | 80.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.013 | CYP1A2-substrate: | 0.062 |
| CYP2C19-inhibitor: | 0.035 | CYP2C19-substrate: | 0.274 |
| CYP2C9-inhibitor: | 0.018 | CYP2C9-substrate: | 0.802 |
| CYP2D6-inhibitor: | 0.046 | CYP2D6-substrate: | 0.228 |
| CYP3A4-inhibitor: | 0.1 | CYP3A4-substrate: | 0.245 |
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ADMET: Excretion
| Clearance (CL): | 4.045 | Half-life (T1/2): | 0.779 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.903 |
| Drug-inuced Liver Injury (DILI): | 0.732 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.038 | Maximum Recommended Daily Dose: | 0.288 |
| Skin Sensitization: | 0.185 | Carcinogencity: | 0.148 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.018 |
| Respiratory Toxicity: | 0.028 |
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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 |  |
0.649 | D09PJX |  |
0.237 | ||
| ENC005846 |  |
0.649 | D09SIK |  |
0.235 | ||
| ENC005969 |  |
0.569 | D0OL7F |  |
0.235 | ||
| ENC000834 |  |
0.533 | D0R2KF |  |
0.229 | ||
| ENC005848 |  |
0.533 | D0O5FY |  |
0.224 | ||
| ENC001907 |  |
0.533 | D02DKD |  |
0.224 | ||
| ENC005708 |  |
0.533 | D03QWT |  |
0.218 | ||
| ENC005974 |  |
0.533 | D0S8LV |  |
0.215 | ||
| ENC005482 |  |
0.516 | D0B9EJ |  |
0.214 | ||
| ENC005976 |  |
0.439 | D06YFA |  |
0.214 | ||