NPs Basic Information
|
Name |
Isoaspergilline A
|
| Molecular Formula | C18H21NO3 | |
| IUPAC Name* |
3-hydroxy-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-1H-pyrano[2,3-g]indol-2-one
|
|
| SMILES |
C=CC(C)(C)C1(O)C(=O)Nc2c1ccc1c2C=CC(C)(C)O1
|
|
| InChI |
InChI=1S/C18H21NO3/c1-6-16(2,3)18(21)12-7-8-13-11(14(12)19-15(18)20)9-10-17(4,5)22-13/h6-10,21H,1H2,2-5H3,(H,19,20)/t18-/m0/s1
|
|
| InChIKey |
JXMMJTQLCXASHK-SFHVURJKSA-N
|
|
| 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: | 299.37 | ALogp: | 3.2 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 58.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.812 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.538 | MDCK Permeability: | 0.00002420 |
| Pgp-inhibitor: | 0.889 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.047 | 20% Bioavailability (F20%): | 0.022 |
| 30% Bioavailability (F30%): | 0.012 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.49 | Plasma Protein Binding (PPB): | 91.52% |
| Volume Distribution (VD): | 1.664 | Fu: | 3.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.297 | CYP1A2-substrate: | 0.403 |
| CYP2C19-inhibitor: | 0.219 | CYP2C19-substrate: | 0.877 |
| CYP2C9-inhibitor: | 0.266 | CYP2C9-substrate: | 0.429 |
| CYP2D6-inhibitor: | 0.585 | CYP2D6-substrate: | 0.403 |
| CYP3A4-inhibitor: | 0.759 | CYP3A4-substrate: | 0.847 |
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ADMET: Excretion
| Clearance (CL): | 1.081 | Half-life (T1/2): | 0.196 |
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ADMET: Toxicity
| hERG Blockers: | 0.036 | Human Hepatotoxicity (H-HT): | 0.38 |
| Drug-inuced Liver Injury (DILI): | 0.134 | AMES Toxicity: | 0.037 |
| Rat Oral Acute Toxicity: | 0.866 | Maximum Recommended Daily Dose: | 0.861 |
| Skin Sensitization: | 0.105 | Carcinogencity: | 0.832 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.954 |
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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 | ||
| ENC003156 |  |
0.551 | D02XSA |  |
0.218 | ||
| ENC002535 |  |
0.531 | D0N0RU |  |
0.217 | ||
| ENC002365 |  |
0.500 | D06XWB |  |
0.211 | ||
| ENC002052 |  |
0.404 | D06YPU |  |
0.210 | ||
| ENC002536 |  |
0.398 | D0L7AS |  |
0.209 | ||
| ENC002366 |  |
0.398 | D03GCJ |  |
0.206 | ||
| ENC002534 |  |
0.398 | D08CCE |  |
0.202 | ||
| ENC004071 |  |
0.381 | D04UTT |  |
0.202 | ||
| ENC004946 |  |
0.364 | D08UMH |  |
0.200 | ||
| ENC005468 |  |
0.360 | D06XZW |  |
0.198 | ||