NPs Basic Information
|
Name |
Meyeroguilline B
|
| Molecular Formula | C9H7NO4 | |
| IUPAC Name* |
6-hydroxy-4-methoxyisoindole-1,3-dione
|
|
| SMILES |
COC1=CC(=CC2=C1C(=O)NC2=O)O
|
|
| InChI |
InChI=1S/C9H7NO4/c1-14-6-3-4(11)2-5-7(6)9(13)10-8(5)12/h2-3,11H,1H3,(H,10,12,13)
|
|
| InChIKey |
OGXSYNWDTTWUQO-UHFFFAOYSA-N
|
|
| Synonyms |
Meyeroguilline B
|
|
| CAS | NA | |
| PubChem CID | 122214821 | |
| ChEMBL ID | NA |
*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: | 193.16 | ALogp: | 0.3 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 75.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.643 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.899 | MDCK Permeability: | 0.00000670 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.893 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.073 |
| 30% Bioavailability (F30%): | 0.954 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.992 | Plasma Protein Binding (PPB): | 35.10% |
| Volume Distribution (VD): | 0.836 | Fu: | 64.93% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.68 | CYP1A2-substrate: | 0.357 |
| CYP2C19-inhibitor: | 0.041 | CYP2C19-substrate: | 0.068 |
| CYP2C9-inhibitor: | 0.046 | CYP2C9-substrate: | 0.764 |
| CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.283 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.122 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 9.179 | Half-life (T1/2): | 0.855 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.105 |
| Drug-inuced Liver Injury (DILI): | 0.58 | AMES Toxicity: | 0.105 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.093 |
| Skin Sensitization: | 0.158 | Carcinogencity: | 0.025 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.642 |
| Respiratory Toxicity: | 0.118 |
——————————————————————————————————————————
*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 | ||
| ENC002929 |  |
0.659 | D07MGA |  |
0.303 | ||
| ENC003446 |  |
0.453 | D0E9CD |  |
0.283 | ||
| ENC000939 |  |
0.439 | D0C1SF |  |
0.256 | ||
| ENC002387 |  |
0.436 | D0J4IX |  |
0.235 | ||
| ENC000913 |  |
0.420 | D04UTT |  |
0.234 | ||
| ENC002031 |  |
0.418 | D0S2BV |  |
0.231 | ||
| ENC006014 |  |
0.411 | D06GCK |  |
0.230 | ||
| ENC001971 |  |
0.400 | D0J8ZA |  |
0.229 | ||
| ENC002285 |  |
0.400 | D09WKB |  |
0.227 | ||
| ENC005602 |  |
0.400 | D0N1FS |  |
0.220 | ||