NPs Basic Information
|
Name |
aspergiamide F
|
| Molecular Formula | C18H15N3O4 | |
| IUPAC Name* |
1-hydroxy-4-[(4-hydroxyphenyl)methyl]-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
|
|
| SMILES |
O=C1NC(O)c2nc3ccccc3c(=O)n2C1Cc1ccc(O)cc1
|
|
| InChI |
InChI=1S/C18H15N3O4/c22-11-7-5-10(6-8-11)9-14-16(23)20-17(24)15-19-13-4-2-1-3-12(13)18(25)21(14)15/h1-8,14,17,22,24H,9H2,(H,20,23)/t14-,17-/m0/s1
|
|
| InChIKey |
CZBPGHZEWRIVLA-YOEHRIQHSA-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: | 337.34 | ALogp: | 1.0 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.5 | Aromatic Rings: | 4 |
| Heavy Atoms: | 25 | QED Weighted: | 0.656 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.138 | MDCK Permeability: | 0.00000744 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.377 | 20% Bioavailability (F20%): | 0.909 |
| 30% Bioavailability (F30%): | 0.731 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.477 | Plasma Protein Binding (PPB): | 82.53% |
| Volume Distribution (VD): | 1.025 | Fu: | 25.49% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.086 | CYP1A2-substrate: | 0.086 |
| CYP2C19-inhibitor: | 0.204 | CYP2C19-substrate: | 0.139 |
| CYP2C9-inhibitor: | 0.437 | CYP2C9-substrate: | 0.801 |
| CYP2D6-inhibitor: | 0.028 | CYP2D6-substrate: | 0.216 |
| CYP3A4-inhibitor: | 0.122 | CYP3A4-substrate: | 0.387 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 8.625 | Half-life (T1/2): | 0.607 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.355 |
| Drug-inuced Liver Injury (DILI): | 0.814 | AMES Toxicity: | 0.113 |
| Rat Oral Acute Toxicity: | 0.054 | Maximum Recommended Daily Dose: | 0.302 |
| Skin Sensitization: | 0.072 | Carcinogencity: | 0.455 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.018 |
| Respiratory Toxicity: | 0.238 |
——————————————————————————————————————————
*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 | ||
| ENC003272 |  |
0.750 | D0S2BV |  |
0.378 | ||
| ENC004267 |  |
0.574 | D06ZPS |  |
0.350 | ||
| ENC004609 |  |
0.547 | D0H6TP |  |
0.337 | ||
| ENC002940 |  |
0.538 | D04VKS |  |
0.328 | ||
| ENC003516 |  |
0.537 | D0I0DL |  |
0.321 | ||
| ENC005478 |  |
0.536 | D00JVR |  |
0.319 | ||
| ENC001979 |  |
0.536 | D09LDR |  |
0.306 | ||
| ENC003593 |  |
0.527 | D0G1WL |  |
0.303 | ||
| ENC004647 |  |
0.495 | D02TJS |  |
0.303 | ||
| ENC004605 |  |
0.495 | D09WKB |  |
0.302 | ||