NPs Basic Information
|
Name |
Aspergilate A
|
| Molecular Formula | C19H26O9 | |
| IUPAC Name* |
methyl 4-(3-acetyl-2,6-dihydroxyphenyl)-2-methoxy-4-(3-methoxy-2-methyl-3-oxopropoxy)butanoate
|
|
| SMILES |
CC(COC(CC(C(=O)OC)OC)C1=C(C=CC(=C1O)C(=O)C)O)C(=O)OC
|
|
| InChI |
InChI=1S/C19H26O9/c1-10(18(23)26-4)9-28-14(8-15(25-3)19(24)27-5)16-13(21)7-6-12(11(2)20)17(16)22/h6-7,10,14-15,21-22H,8-9H2,1-5H3
|
|
| InChIKey |
PGDARPVUKDKJIG-UHFFFAOYSA-N
|
|
| Synonyms |
Aspergilate A
|
|
| CAS | NA | |
| PubChem CID | 146684428 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 398.4 | ALogp: | 1.7 |
| HBD: | 2 | HBA: | 9 |
| Rotatable Bonds: | 12 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 129.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 28 | QED Weighted: | 0.45 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.698 | MDCK Permeability: | 0.00003070 |
| Pgp-inhibitor: | 0.052 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.823 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.713 | Plasma Protein Binding (PPB): | 51.55% |
| Volume Distribution (VD): | 0.605 | Fu: | 51.57% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.048 | CYP1A2-substrate: | 0.824 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.639 |
| CYP2C9-inhibitor: | 0.047 | CYP2C9-substrate: | 0.547 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.27 |
| CYP3A4-inhibitor: | 0.064 | CYP3A4-substrate: | 0.426 |
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ADMET: Excretion
| Clearance (CL): | 8.055 | Half-life (T1/2): | 0.666 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.6 |
| Drug-inuced Liver Injury (DILI): | 0.702 | AMES Toxicity: | 0.112 |
| Rat Oral Acute Toxicity: | 0.081 | Maximum Recommended Daily Dose: | 0.107 |
| Skin Sensitization: | 0.601 | Carcinogencity: | 0.064 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.067 |
| Respiratory Toxicity: | 0.267 |
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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 | ||
| ENC004218 |  |
0.731 | D0U0OT |  |
0.267 | ||
| ENC004219 |  |
0.627 | D0HD9K |  |
0.264 | ||
| ENC004221 |  |
0.613 | D0U9QU |  |
0.252 | ||
| ENC004220 |  |
0.573 | D0AY7K |  |
0.235 | ||
| ENC005601 |  |
0.393 | D00WVW |  |
0.234 | ||
| ENC003040 |  |
0.326 | D00HDU |  |
0.234 | ||
| ENC004288 |  |
0.311 | D0S5CU |  |
0.231 | ||
| ENC004052 |  |
0.305 | D09ELP |  |
0.220 | ||
| ENC004053 |  |
0.296 | D0XN1F |  |
0.220 | ||
| ENC004507 |  |
0.284 | D06REO |  |
0.220 | ||