NPs Basic Information
|
Name |
Nigrosporaamides A
|
| Molecular Formula | C16H18N2O4 | |
| IUPAC Name* |
(3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl)acetate
|
|
| SMILES |
CC(=O)OC1CC2C(=O)NC(Cc3ccccc3)C(=O)N2C1
|
|
| InChI |
InChI=1S/C16H18N2O4/c1-10(19)22-12-8-14-15(20)17-13(16(21)18(14)9-12)7-11-5-3-2-4-6-11/h2-6,12-14H,7-9H2,1H3,(H,17,20)/t12-,13+,14+/m0/s1
|
|
| InChIKey |
YQSHNGZVOGQALW-BFHYXJOUSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 302.33 | ALogp: | 0.3 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 75.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.832 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.978 | MDCK Permeability: | 0.00013738 |
| Pgp-inhibitor: | 0.028 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.181 | 20% Bioavailability (F20%): | 0.05 |
| 30% Bioavailability (F30%): | 0.735 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.326 | Plasma Protein Binding (PPB): | 16.75% |
| Volume Distribution (VD): | 0.483 | Fu: | 71.09% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.057 |
| CYP2C19-inhibitor: | 0.06 | CYP2C19-substrate: | 0.177 |
| CYP2C9-inhibitor: | 0.031 | CYP2C9-substrate: | 0.814 |
| CYP2D6-inhibitor: | 0.027 | CYP2D6-substrate: | 0.294 |
| CYP3A4-inhibitor: | 0.232 | CYP3A4-substrate: | 0.275 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.197 | Half-life (T1/2): | 0.804 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.911 |
| Drug-inuced Liver Injury (DILI): | 0.808 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.151 | Maximum Recommended Daily Dose: | 0.742 |
| Skin Sensitization: | 0.171 | Carcinogencity: | 0.272 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.027 |
——————————————————————————————————————————
*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 | ||
| ENC005847 |  |
0.706 | D05EPM |  |
0.351 | ||
| ENC002030 |  |
0.706 | D07HOF |  |
0.330 | ||
| ENC005971 |  |
0.606 | D0R1BD |  |
0.330 | ||
| ENC001087 |  |
0.606 | D06BYV |  |
0.329 | ||
| ENC005484 |  |
0.606 | D0K5OT |  |
0.326 | ||
| ENC000825 |  |
0.606 | D0RD5W |  |
0.312 | ||
| ENC005970 |  |
0.569 | D0K0KH |  |
0.309 | ||
| ENC006042 |  |
0.500 | D06VFO |  |
0.305 | ||
| ENC001910 |  |
0.458 | D0Z9NZ |  |
0.305 | ||
| ENC002255 |  |
0.455 | D07WZH |  |
0.299 | ||