NPs Basic Information
|
Name |
Aspergilate C
|
| Molecular Formula | C16H22O7 | |
| IUPAC Name* |
ethyl (2R,4S)-4-(3-acetyl-2,6-dihydroxyphenyl)-2,4-dimethoxybutanoate
|
|
| SMILES |
CCOC(=O)[C@@H](C[C@@H](C1=C(C=CC(=C1O)C(=O)C)O)OC)OC
|
|
| InChI |
InChI=1S/C16H22O7/c1-5-23-16(20)13(22-4)8-12(21-3)14-11(18)7-6-10(9(2)17)15(14)19/h6-7,12-13,18-19H,5,8H2,1-4H3/t12-,13+/m0/s1
|
|
| InChIKey |
AYCQHRWRVMUNOZ-QWHCGFSZSA-N
|
|
| Synonyms |
Aspergilate C
|
|
| CAS | NA | |
| PubChem CID | 146684430 | |
| 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: | 326.34 | ALogp: | 1.7 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 23 | QED Weighted: | 0.559 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.676 | MDCK Permeability: | 0.00001840 |
| Pgp-inhibitor: | 0.026 | Pgp-substrate: | 0.013 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.69 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.461 | Plasma Protein Binding (PPB): | 69.47% |
| Volume Distribution (VD): | 0.443 | Fu: | 35.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.16 | CYP1A2-substrate: | 0.589 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.657 |
| CYP2C9-inhibitor: | 0.068 | CYP2C9-substrate: | 0.61 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.292 |
| CYP3A4-inhibitor: | 0.048 | CYP3A4-substrate: | 0.364 |
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ADMET: Excretion
| Clearance (CL): | 10.881 | Half-life (T1/2): | 0.329 |
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ADMET: Toxicity
| hERG Blockers: | 0.052 | Human Hepatotoxicity (H-HT): | 0.263 |
| Drug-inuced Liver Injury (DILI): | 0.644 | AMES Toxicity: | 0.47 |
| Rat Oral Acute Toxicity: | 0.178 | Maximum Recommended Daily Dose: | 0.882 |
| Skin Sensitization: | 0.711 | Carcinogencity: | 0.315 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.183 |
| Respiratory Toxicity: | 0.643 |
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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 |  |
0.794 | D0Y6KO |  |
0.305 | ||
| ENC004220 |  |
0.681 | D0HD9K |  |
0.286 | ||
| ENC004221 |  |
0.657 | D0U0OT |  |
0.278 | ||
| ENC004217 |  |
0.627 | D0K3LW |  |
0.276 | ||
| ENC005601 |  |
0.423 | D00HDU |  |
0.268 | ||
| ENC000964 |  |
0.359 | D0WN0U |  |
0.255 | ||
| ENC004507 |  |
0.346 | D0AY7K |  |
0.252 | ||
| ENC004053 |  |
0.320 | D0A1DH |  |
0.248 | ||
| ENC005170 |  |
0.314 | D0U9QU |  |
0.247 | ||
| ENC003828 |  |
0.312 | D06TNL |  |
0.247 | ||