NPs Basic Information
|
Name |
Acropyrone
|
| Molecular Formula | C11H12O5 | |
| IUPAC Name* |
(E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid
|
|
| SMILES |
CC1=C(C=C(OC1=O)/C(=C/C(=O)O)/C)OC
|
|
| InChI |
InChI=1S/C11H12O5/c1-6(4-10(12)13)8-5-9(15-3)7(2)11(14)16-8/h4-5H,1-3H3,(H,12,13)/b6-4+
|
|
| InChIKey |
OJWKRUWDYCFIHI-GQCTYLIASA-N
|
|
| Synonyms |
Acropyrone
|
|
| CAS | NA | |
| PubChem CID | 102367304 | |
| 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: | 224.21 | ALogp: | 1.4 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.794 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.679 | MDCK Permeability: | 0.00001420 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.018 |
| Human Intestinal Absorption (HIA): | 0.105 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.877 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.07 | Plasma Protein Binding (PPB): | 77.78% |
| Volume Distribution (VD): | 0.424 | Fu: | 24.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.139 | CYP1A2-substrate: | 0.744 |
| CYP2C19-inhibitor: | 0.097 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.377 | CYP2C9-substrate: | 0.589 |
| CYP2D6-inhibitor: | 0.049 | CYP2D6-substrate: | 0.188 |
| CYP3A4-inhibitor: | 0.011 | CYP3A4-substrate: | 0.108 |
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ADMET: Excretion
| Clearance (CL): | 1.558 | Half-life (T1/2): | 0.87 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.795 |
| Drug-inuced Liver Injury (DILI): | 0.888 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.07 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.908 | Carcinogencity: | 0.585 |
| Eye Corrosion: | 0.608 | Eye Irritation: | 0.918 |
| Respiratory Toxicity: | 0.026 |
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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 | ||
| ENC001650 |  |
0.681 | D05QDC |  |
0.359 | ||
| ENC003510 |  |
0.673 | D0B1IP |  |
0.273 | ||
| ENC003181 |  |
0.673 | D0E9CD |  |
0.241 | ||
| ENC002477 |  |
0.647 | D0E6OC |  |
0.239 | ||
| ENC005947 |  |
0.636 | D06REO |  |
0.232 | ||
| ENC003737 |  |
0.610 | D06TQZ |  |
0.231 | ||
| ENC003751 |  |
0.581 | D0GY5Z |  |
0.222 | ||
| ENC004630 |  |
0.579 | D0L5FY |  |
0.220 | ||
| ENC004631 |  |
0.579 | D0DJ1B |  |
0.219 | ||
| ENC004632 |  |
0.579 | D0G4KG |  |
0.218 | ||