NPs Basic Information
|
Name |
Acremonide
|
| Molecular Formula | C12H12O4 | |
| IUPAC Name* |
5,7-dimethoxy-4-methyl-3-methylidene-2-benzofuran-1-one
|
|
| SMILES |
CC1=C2C(=C)OC(=O)C2=C(C=C1OC)OC
|
|
| InChI |
InChI=1S/C12H12O4/c1-6-8(14-3)5-9(15-4)11-10(6)7(2)16-12(11)13/h5H,2H2,1,3-4H3
|
|
| InChIKey |
NXGVLVFLPDSCCW-UHFFFAOYSA-N
|
|
| Synonyms |
Acremonide; CHEMBL2047178; 5,7-dimethoxy-4-methyl-3-methylene-isobenzofuran-1-one
|
|
| CAS | NA | |
| PubChem CID | 59053257 | |
| ChEMBL ID | CHEMBL2047178 |
*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: | 220.22 | ALogp: | 2.3 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 44.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.719 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.732 | MDCK Permeability: | 0.00002420 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.202 |
| 30% Bioavailability (F30%): | 0.012 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.843 | Plasma Protein Binding (PPB): | 82.34% |
| Volume Distribution (VD): | 1.42 | Fu: | 17.45% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.886 | CYP1A2-substrate: | 0.932 |
| CYP2C19-inhibitor: | 0.169 | CYP2C19-substrate: | 0.737 |
| CYP2C9-inhibitor: | 0.127 | CYP2C9-substrate: | 0.844 |
| CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.822 |
| CYP3A4-inhibitor: | 0.131 | CYP3A4-substrate: | 0.188 |
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ADMET: Excretion
| Clearance (CL): | 9.206 | Half-life (T1/2): | 0.577 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.046 |
| Drug-inuced Liver Injury (DILI): | 0.246 | AMES Toxicity: | 0.089 |
| Rat Oral Acute Toxicity: | 0.879 | Maximum Recommended Daily Dose: | 0.077 |
| Skin Sensitization: | 0.619 | Carcinogencity: | 0.068 |
| Eye Corrosion: | 0.537 | Eye Irritation: | 0.972 |
| Respiratory Toxicity: | 0.776 |
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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 | ||
| ENC004498 |  |
0.544 | D0C1SF |  |
0.350 | ||
| ENC004499 |  |
0.517 | D0G4KG |  |
0.297 | ||
| ENC004500 |  |
0.517 | D06GCK |  |
0.287 | ||
| ENC004296 |  |
0.500 | D0AO5H |  |
0.278 | ||
| ENC004501 |  |
0.477 | D06QKV |  |
0.273 | ||
| ENC005163 |  |
0.458 | D02LZB |  |
0.269 | ||
| ENC001379 |  |
0.439 | D0F7CS |  |
0.263 | ||
| ENC004503 |  |
0.426 | D09PJX |  |
0.259 | ||
| ENC004992 |  |
0.422 | D0Y7TS |  |
0.255 | ||
| ENC005907 |  |
0.422 | D0L1JW |  |
0.255 | ||