NPs Basic Information
|
Name |
Meyeroguilline C
|
| Molecular Formula | C14H17NO5 | |
| IUPAC Name* |
methyl 5-(5,7-dihydroxy-3-oxo-1H-isoindol-2-yl)pentanoate
|
|
| SMILES |
COC(=O)CCCCN1CC2=C(C1=O)C=C(C=C2O)O
|
|
| InChI |
InChI=1S/C14H17NO5/c1-20-13(18)4-2-3-5-15-8-11-10(14(15)19)6-9(16)7-12(11)17/h6-7,16-17H,2-5,8H2,1H3
|
|
| InChIKey |
IVVBSFVDBKZHEA-UHFFFAOYSA-N
|
|
| Synonyms |
Meyeroguilline C; CHEMBL4088979
|
|
| CAS | NA | |
| PubChem CID | 137644448 | |
| ChEMBL ID | CHEMBL4088979 |
*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: | 279.29 | ALogp: | 0.8 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.635 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.963 | MDCK Permeability: | 0.00001340 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.168 |
| Human Intestinal Absorption (HIA): | 0.777 | 20% Bioavailability (F20%): | 0.86 |
| 30% Bioavailability (F30%): | 0.93 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.299 | Plasma Protein Binding (PPB): | 50.88% |
| Volume Distribution (VD): | 0.906 | Fu: | 56.72% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.416 | CYP1A2-substrate: | 0.381 |
| CYP2C19-inhibitor: | 0.15 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.213 | CYP2C9-substrate: | 0.809 |
| CYP2D6-inhibitor: | 0.373 | CYP2D6-substrate: | 0.432 |
| CYP3A4-inhibitor: | 0.203 | CYP3A4-substrate: | 0.127 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.317 | Half-life (T1/2): | 0.948 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.106 |
| Drug-inuced Liver Injury (DILI): | 0.119 | AMES Toxicity: | 0.057 |
| Rat Oral Acute Toxicity: | 0.005 | Maximum Recommended Daily Dose: | 0.133 |
| Skin Sensitization: | 0.12 | Carcinogencity: | 0.022 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.033 |
| Respiratory Toxicity: | 0.045 |
——————————————————————————————————————————
*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 | ||
| ENC003315 |  |
0.783 | D09QEI |  |
0.253 | ||
| ENC003550 |  |
0.600 | D0U0OT |  |
0.250 | ||
| ENC004671 |  |
0.474 | D07MGA |  |
0.247 | ||
| ENC004428 |  |
0.432 | D03LGG |  |
0.247 | ||
| ENC004205 |  |
0.411 | D0U5CE |  |
0.247 | ||
| ENC002685 |  |
0.410 | D0O1UZ |  |
0.242 | ||
| ENC002932 |  |
0.375 | D09ANG |  |
0.240 | ||
| ENC003019 |  |
0.360 | D0UU9Y |  |
0.237 | ||
| ENC002055 |  |
0.356 | D0ZI4H |  |
0.229 | ||
| ENC002047 |  |
0.349 | D0OL6O |  |
0.227 | ||