NPs Basic Information
|
Name |
Aspergilate E
|
| Molecular Formula | C14H18O7 | |
| IUPAC Name* |
methyl (2R,4R)-4-(3-acetyl-2,6-dihydroxyphenyl)-4-hydroxy-2-methoxybutanoate
|
|
| SMILES |
CC(=O)C1=C(C(=C(C=C1)O)[C@@H](C[C@H](C(=O)OC)OC)O)O
|
|
| InChI |
InChI=1S/C14H18O7/c1-7(15)8-4-5-9(16)12(13(8)18)10(17)6-11(20-2)14(19)21-3/h4-5,10-11,16-18H,6H2,1-3H3/t10-,11-/m1/s1
|
|
| InChIKey |
IEKKHKTZGCKOEZ-GHMZBOCLSA-N
|
|
| Synonyms |
Aspergilate E
|
|
| CAS | NA | |
| PubChem CID | 146684432 | |
| 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: | 298.29 | ALogp: | 0.8 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 21 | QED Weighted: | 0.536 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.02 | MDCK Permeability: | 0.00000779 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.226 |
| Human Intestinal Absorption (HIA): | 0.06 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.081 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.487 | Plasma Protein Binding (PPB): | 49.62% |
| Volume Distribution (VD): | 0.755 | Fu: | 53.83% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.07 | CYP1A2-substrate: | 0.388 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.195 |
| CYP2C9-inhibitor: | 0.047 | CYP2C9-substrate: | 0.644 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.256 |
| CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.235 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 7.06 | Half-life (T1/2): | 0.812 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.041 | Human Hepatotoxicity (H-HT): | 0.243 |
| Drug-inuced Liver Injury (DILI): | 0.692 | AMES Toxicity: | 0.197 |
| Rat Oral Acute Toxicity: | 0.258 | Maximum Recommended Daily Dose: | 0.947 |
| Skin Sensitization: | 0.424 | Carcinogencity: | 0.085 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.251 |
| Respiratory Toxicity: | 0.436 |
——————————————————————————————————————————
*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 | ||
| ENC004220 |  |
0.746 | D0U0OT |  |
0.338 | ||
| ENC004218 |  |
0.731 | D0I8FI |  |
0.284 | ||
| ENC004219 |  |
0.657 | D0HD9K |  |
0.277 | ||
| ENC004217 |  |
0.613 | D0I3RO |  |
0.270 | ||
| ENC005601 |  |
0.544 | D04PHC |  |
0.268 | ||
| ENC004206 |  |
0.367 | D08HUC |  |
0.266 | ||
| ENC004288 |  |
0.348 | D07MOX |  |
0.261 | ||
| ENC003828 |  |
0.338 | D08HVR |  |
0.260 | ||
| ENC004507 |  |
0.338 | D0BA6T |  |
0.253 | ||
| ENC000344 |  |
0.333 | D02XJY |  |
0.253 | ||