NPs Basic Information
|
Name |
Xylariaquinone A
|
| Molecular Formula | C15H12O5 | |
| IUPAC Name* |
7-hydroxy-8-methoxy-3,6-dimethyldibenzofuran-1,4-dione
|
|
| SMILES |
CC1=CC(=O)C2=C(C1=O)OC3=C(C(=C(C=C23)OC)O)C
|
|
| InChI |
InChI=1S/C15H12O5/c1-6-4-9(16)11-8-5-10(19-3)13(18)7(2)14(8)20-15(11)12(6)17/h4-5,18H,1-3H3
|
|
| InChIKey |
PELMMCMFWVEXMP-UHFFFAOYSA-N
|
|
| Synonyms |
XYLARIAQUINONE A; 7-hydroxy-8-methoxy-3,6-dimethyldibenzofuran-1,4-dione; CHEMBL252331; DTXSID901210677; 7-Hydroxy-8-methoxy-3,6-dimethyl-1,4-dibenzofurandione; 955016-67-8
|
|
| CAS | 955016-67-8 | |
| PubChem CID | 23634443 | |
| ChEMBL ID | CHEMBL252331 |
*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: | 272.25 | ALogp: | 2.5 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.858 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.797 | MDCK Permeability: | 0.00002150 |
| Pgp-inhibitor: | 0.48 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.021 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.054 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.014 | Plasma Protein Binding (PPB): | 88.98% |
| Volume Distribution (VD): | 0.692 | Fu: | 10.35% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.965 | CYP1A2-substrate: | 0.92 |
| CYP2C19-inhibitor: | 0.484 | CYP2C19-substrate: | 0.369 |
| CYP2C9-inhibitor: | 0.728 | CYP2C9-substrate: | 0.585 |
| CYP2D6-inhibitor: | 0.539 | CYP2D6-substrate: | 0.266 |
| CYP3A4-inhibitor: | 0.621 | CYP3A4-substrate: | 0.168 |
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ADMET: Excretion
| Clearance (CL): | 10.354 | Half-life (T1/2): | 0.588 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.835 |
| Drug-inuced Liver Injury (DILI): | 0.946 | AMES Toxicity: | 0.713 |
| Rat Oral Acute Toxicity: | 0.956 | Maximum Recommended Daily Dose: | 0.917 |
| Skin Sensitization: | 0.737 | Carcinogencity: | 0.874 |
| Eye Corrosion: | 0.027 | Eye Irritation: | 0.5 |
| Respiratory Toxicity: | 0.771 |
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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 | ||
| ENC003030 |  |
0.543 | D0FA2O |  |
0.312 | ||
| ENC005330 |  |
0.419 | D06GCK |  |
0.295 | ||
| ENC005150 |  |
0.419 | D0G4KG |  |
0.289 | ||
| ENC002318 |  |
0.419 | D0C1SF |  |
0.280 | ||
| ENC005329 |  |
0.408 | D0O6KE |  |
0.276 | ||
| ENC005149 |  |
0.408 | D03GET |  |
0.268 | ||
| ENC005160 |  |
0.408 | D07MGA |  |
0.250 | ||
| ENC001495 |  |
0.406 | D06XZW |  |
0.239 | ||
| ENC002282 |  |
0.403 | D01XWG |  |
0.236 | ||
| ENC005166 |  |
0.397 | D0J4IX |  |
0.234 | ||