NPs Basic Information
|
Name |
Aspergillitine
|
| Molecular Formula | C15H13NO2 | |
| IUPAC Name* |
2,3,8-trimethylpyrano[3,2-h]isoquinolin-4-one
|
|
| SMILES |
CC1=CC2=C(C=N1)C3=C(C=C2)C(=O)C(=C(O3)C)C
|
|
| InChI |
InChI=1S/C15H13NO2/c1-8-6-11-4-5-12-14(17)9(2)10(3)18-15(12)13(11)7-16-8/h4-7H,1-3H3
|
|
| InChIKey |
UCURHOJUSAYQKR-UHFFFAOYSA-N
|
|
| Synonyms |
aspergillitine; CHEMBL453286; 2,3,8-trimethylpyrano[3,2-h]isoquinolin-4-one; 2,3,7-Trimethyl-1H-4-oxa-6-azaphenanthrene-1-one
|
|
| CAS | NA | |
| PubChem CID | 9991830 | |
| ChEMBL ID | CHEMBL453286 |
*Note: the IUPAC Name was collected from PubChem.
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: | 239.27 | ALogp: | 2.9 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 39.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.556 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.612 | MDCK Permeability: | 0.00002160 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.686 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.063 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.114 | Plasma Protein Binding (PPB): | 86.91% |
| Volume Distribution (VD): | 0.726 | Fu: | 10.18% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.961 | CYP1A2-substrate: | 0.96 |
| CYP2C19-inhibitor: | 0.529 | CYP2C19-substrate: | 0.618 |
| CYP2C9-inhibitor: | 0.16 | CYP2C9-substrate: | 0.828 |
| CYP2D6-inhibitor: | 0.262 | CYP2D6-substrate: | 0.889 |
| CYP3A4-inhibitor: | 0.29 | CYP3A4-substrate: | 0.295 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 2.172 | Half-life (T1/2): | 0.22 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.938 |
| Drug-inuced Liver Injury (DILI): | 0.972 | AMES Toxicity: | 0.778 |
| Rat Oral Acute Toxicity: | 0.441 | Maximum Recommended Daily Dose: | 0.469 |
| Skin Sensitization: | 0.497 | Carcinogencity: | 0.869 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.216 |
| Respiratory Toxicity: | 0.906 |
——————————————————————————————————————————
*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 | ||
| ENC001431 |  |
0.493 | D0FA2O |  |
0.366 | ||
| ENC002605 |  |
0.380 | D0G5UB |  |
0.294 | ||
| ENC003543 |  |
0.370 | D0G4KG |  |
0.288 | ||
| ENC005099 |  |
0.365 | D0O6KE |  |
0.287 | ||
| ENC004956 |  |
0.361 | D08SKH |  |
0.280 | ||
| ENC003428 |  |
0.355 | D01XNB |  |
0.272 | ||
| ENC003370 |  |
0.353 | D0C6DT |  |
0.272 | ||
| ENC004046 |  |
0.351 | D07JGT |  |
0.263 | ||
| ENC003548 |  |
0.349 | D0JO3U |  |
0.258 | ||
| ENC001636 |  |
0.348 | D0J6WW |  |
0.253 | ||