NPs Basic Information
|
Name |
Isoaspergilline B
|
| Molecular Formula | C22H21N3O2 | |
| IUPAC Name* |
4-benzyl-1-butan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione
|
|
| SMILES |
CCC(C)=C1NC(=O)C(Cc2ccccc2)n2c1nc1ccccc1c2=O
|
|
| InChI |
InChI=1S/C22H21N3O2/c1-3-14(2)19-20-23-17-12-8-7-11-16(17)22(27)25(20)18(21(26)24-19)13-15-9-5-4-6-10-15/h4-12,18H,3,13H2,1-2H3,(H,24,26)/b19-14-/t18-/m1/s1
|
|
| InChIKey |
GBZSYJMOYLUBSZ-GXYBQNOFSA-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: | 359.43 | ALogp: | 3.5 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 64.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 27 | QED Weighted: | 0.762 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.722 | MDCK Permeability: | 0.00002530 |
| Pgp-inhibitor: | 0.31 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.04 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.035 | Plasma Protein Binding (PPB): | 98.13% |
| Volume Distribution (VD): | 0.297 | Fu: | 0.95% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.79 | CYP1A2-substrate: | 0.54 |
| CYP2C19-inhibitor: | 0.641 | CYP2C19-substrate: | 0.281 |
| CYP2C9-inhibitor: | 0.811 | CYP2C9-substrate: | 0.392 |
| CYP2D6-inhibitor: | 0.308 | CYP2D6-substrate: | 0.165 |
| CYP3A4-inhibitor: | 0.511 | CYP3A4-substrate: | 0.812 |
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ADMET: Excretion
| Clearance (CL): | 5.962 | Half-life (T1/2): | 0.671 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.755 |
| Drug-inuced Liver Injury (DILI): | 0.936 | AMES Toxicity: | 0.197 |
| Rat Oral Acute Toxicity: | 0.254 | Maximum Recommended Daily Dose: | 0.952 |
| Skin Sensitization: | 0.034 | Carcinogencity: | 0.899 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.081 |
| Respiratory Toxicity: | 0.162 |
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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 | ||
 |
D0E3OF |  |
0.365 | ||||
|
D0B1FE |  |
0.363 | ||||
|
D0QV5T |  |
0.356 | ||||
|
D08FTG |  |
0.355 | ||||
|
D07VHR |  |
0.349 | ||||
|
D0KS6W |  |
0.333 | ||||
|
D0G1VX |  |
0.333 | ||||
|
D0E4DW |  |
0.333 | ||||
|
D0G9YH |  |
0.331 | ||||
|
D0T5UL |  |
0.330 | ||||