NPs Basic Information
|
Name |
Aspergilate B
|
| Molecular Formula | C16H22O7 | |
| IUPAC Name* |
methyl (2R,4R)-4-(3-acetyl-2,6-dihydroxyphenyl)-4-ethoxy-2-methoxybutanoate
|
|
| SMILES |
CCO[C@H](C[C@H](C(=O)OC)OC)C1=C(C=CC(=C1O)C(=O)C)O
|
|
| InChI |
InChI=1S/C16H22O7/c1-5-23-12(8-13(21-3)16(20)22-4)14-11(18)7-6-10(9(2)17)15(14)19/h6-7,12-13,18-19H,5,8H2,1-4H3/t12-,13-/m1/s1
|
|
| InChIKey |
CKUUCYLYLUWADU-CHWSQXEVSA-N
|
|
| Synonyms |
Aspergilate B
|
|
| CAS | NA | |
| PubChem CID | 146684429 | |
| 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: | -4.686 | MDCK Permeability: | 0.00001690 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.047 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.431 | Plasma Protein Binding (PPB): | 66.36% |
| Volume Distribution (VD): | 0.763 | Fu: | 33.03% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.187 | CYP1A2-substrate: | 0.658 |
| CYP2C19-inhibitor: | 0.04 | CYP2C19-substrate: | 0.573 |
| CYP2C9-inhibitor: | 0.154 | CYP2C9-substrate: | 0.647 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.269 |
| CYP3A4-inhibitor: | 0.053 | CYP3A4-substrate: | 0.312 |
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ADMET: Excretion
| Clearance (CL): | 6.451 | Half-life (T1/2): | 0.707 |
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ADMET: Toxicity
| hERG Blockers: | 0.043 | Human Hepatotoxicity (H-HT): | 0.476 |
| Drug-inuced Liver Injury (DILI): | 0.859 | AMES Toxicity: | 0.395 |
| Rat Oral Acute Toxicity: | 0.473 | Maximum Recommended Daily Dose: | 0.846 |
| Skin Sensitization: | 0.518 | Carcinogencity: | 0.212 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.193 |
| Respiratory Toxicity: | 0.345 |
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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 | ||
| ENC004219 |  |
0.794 | D0U0OT |  |
0.312 | ||
| ENC004221 |  |
0.731 | D0HD9K |  |
0.286 | ||
| ENC004217 |  |
0.731 | D0Y6KO |  |
0.274 | ||
| ENC004220 |  |
0.681 | D0AY7K |  |
0.252 | ||
| ENC005601 |  |
0.461 | D0U9QU |  |
0.247 | ||
| ENC004507 |  |
0.346 | D06TNL |  |
0.247 | ||
| ENC004288 |  |
0.326 | D0WN0U |  |
0.243 | ||
| ENC004206 |  |
0.326 | D00WVW |  |
0.239 | ||
| ENC000964 |  |
0.325 | D00HDU |  |
0.238 | ||
| ENC003828 |  |
0.312 | D0A1DH |  |
0.236 | ||