NPs Basic Information
|
Name |
Isoaspergilline E
|
| Molecular Formula | C22H21N3O3 | |
| IUPAC Name* |
4-benzyl-1-butan-2-ylidene-10-hydroxy-4H-pyrazino[2,1-b]quinazoline-3,6-dione
|
|
| SMILES |
CCC(C)=C1NC(=O)C(Cc2ccccc2)n2c1nc1c(O)cccc1c2=O
|
|
| InChI |
InChI=1S/C22H21N3O3/c1-3-13(2)18-20-23-19-15(10-7-11-17(19)26)22(28)25(20)16(21(27)24-18)12-14-8-5-4-6-9-14/h4-11,16,26H,3,12H2,1-2H3,(H,24,27)/b18-13+/t16-/m1/s1
|
|
| InChIKey |
FZKQHPXFSGQFMI-APVMCDBPSA-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: | 375.43 | ALogp: | 3.2 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 84.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 28 | QED Weighted: | 0.726 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.804 | MDCK Permeability: | 0.00002930 |
| Pgp-inhibitor: | 0.194 | Pgp-substrate: | 0.013 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.037 | Plasma Protein Binding (PPB): | 97.95% |
| Volume Distribution (VD): | 0.409 | Fu: | 0.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.88 | CYP1A2-substrate: | 0.772 |
| CYP2C19-inhibitor: | 0.74 | CYP2C19-substrate: | 0.122 |
| CYP2C9-inhibitor: | 0.924 | CYP2C9-substrate: | 0.395 |
| CYP2D6-inhibitor: | 0.808 | CYP2D6-substrate: | 0.159 |
| CYP3A4-inhibitor: | 0.856 | CYP3A4-substrate: | 0.811 |
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ADMET: Excretion
| Clearance (CL): | 4.615 | Half-life (T1/2): | 0.756 |
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ADMET: Toxicity
| hERG Blockers: | 0.039 | Human Hepatotoxicity (H-HT): | 0.44 |
| Drug-inuced Liver Injury (DILI): | 0.942 | AMES Toxicity: | 0.326 |
| Rat Oral Acute Toxicity: | 0.374 | Maximum Recommended Daily Dose: | 0.94 |
| Skin Sensitization: | 0.046 | Carcinogencity: | 0.924 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.055 |
| Respiratory Toxicity: | 0.51 |
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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 |  |
0.333 | ||||
|
D0QV5T |  |
0.324 | ||||
|
D0P3JU |  |
0.318 | ||||
|
D06ZPS |  |
0.313 | ||||
|
D09LDR |  |
0.308 | ||||
|
D02TJS |  |
0.304 | ||||
|
D01TSI |  |
0.303 | ||||
|
D0J6WW |  |
0.302 | ||||
|
D0B1FE |  |
0.299 | ||||
|
D0O7SP |  |
0.298 | ||||