NPs Basic Information
|
Name |
acrepyrone A
|
| Molecular Formula | C17H24O3 | |
| IUPAC Name* |
6-(4,6-dimethylocta-3,6-dien-2-yl)-2-methoxy-3-methylpyran-4-one
|
|
| SMILES |
CC=C(C)CC(C)=CC(C)c1cc(=O)c(C)c(OC)o1
|
|
| InChI |
InChI=1S/C17H24O3/c1-7-11(2)8-12(3)9-13(4)16-10-15(18)14(5)17(19-6)20-16/h7,9-10,13H,8H2,1-6H3/b11-7+,12-9+/t13-/m1/s1
|
|
| InChIKey |
GZJDKIXVRJJVHW-GCFXRFONSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 276.38 | ALogp: | 4.4 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 39.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.718 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.593 | MDCK Permeability: | 0.00001970 |
| Pgp-inhibitor: | 0.896 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.789 |
| 30% Bioavailability (F30%): | 0.164 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.014 | Plasma Protein Binding (PPB): | 85.83% |
| Volume Distribution (VD): | 3.337 | Fu: | 7.03% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.905 | CYP1A2-substrate: | 0.853 |
| CYP2C19-inhibitor: | 0.917 | CYP2C19-substrate: | 0.87 |
| CYP2C9-inhibitor: | 0.699 | CYP2C9-substrate: | 0.454 |
| CYP2D6-inhibitor: | 0.037 | CYP2D6-substrate: | 0.454 |
| CYP3A4-inhibitor: | 0.665 | CYP3A4-substrate: | 0.549 |
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ADMET: Excretion
| Clearance (CL): | 4.171 | Half-life (T1/2): | 0.166 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.935 |
| Drug-inuced Liver Injury (DILI): | 0.961 | AMES Toxicity: | 0.037 |
| Rat Oral Acute Toxicity: | 0.047 | Maximum Recommended Daily Dose: | 0.045 |
| Skin Sensitization: | 0.604 | Carcinogencity: | 0.3 |
| Eye Corrosion: | 0.022 | Eye Irritation: | 0.079 |
| Respiratory Toxicity: | 0.535 |
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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 | ||
| ENC003181 |  |
0.400 | D05QDC |  |
0.258 | ||
| ENC004634 |  |
0.389 | D0B1IP |  |
0.255 | ||
| ENC001650 |  |
0.364 | D0L5FY |  |
0.233 | ||
| ENC002477 |  |
0.357 | D0O6KE |  |
0.216 | ||
| ENC005161 |  |
0.356 | D0G4KG |  |
0.205 | ||
| ENC004632 |  |
0.347 | D0I5HV |  |
0.195 | ||
| ENC004631 |  |
0.329 | D06REO |  |
0.191 | ||
| ENC005948 |  |
0.329 | D0U5CE |  |
0.188 | ||
| ENC004630 |  |
0.329 | D03LGG |  |
0.188 | ||
| ENC005947 |  |
0.329 | D0WY9N |  |
0.185 | ||