NPs Basic Information
|
Name |
xylariaopyrone G
|
| Molecular Formula | C13H16O4 | |
| IUPAC Name* |
6-(2-ethyl-3,4-dihydro-2H-pyran-6-yl)-4-methoxypyran-2-one
|
|
| SMILES |
CCC1CCC=C(c2cc(OC)cc(=O)o2)O1
|
|
| InChI |
InChI=1S/C13H16O4/c1-3-9-5-4-6-11(16-9)12-7-10(15-2)8-13(14)17-12/h6-9H,3-5H2,1-2H3/t9-/m0/s1
|
|
| InChIKey |
ZSGJCZNPGXMNHM-VIFPVBQESA-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: | 236.27 | ALogp: | 2.6 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 48.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.807 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.724 | MDCK Permeability: | 0.00003630 |
| Pgp-inhibitor: | 0.982 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.667 |
| 30% Bioavailability (F30%): | 0.964 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.131 | Plasma Protein Binding (PPB): | 89.76% |
| Volume Distribution (VD): | 1.336 | Fu: | 9.34% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.78 | CYP1A2-substrate: | 0.883 |
| CYP2C19-inhibitor: | 0.711 | CYP2C19-substrate: | 0.435 |
| CYP2C9-inhibitor: | 0.164 | CYP2C9-substrate: | 0.808 |
| CYP2D6-inhibitor: | 0.449 | CYP2D6-substrate: | 0.898 |
| CYP3A4-inhibitor: | 0.428 | CYP3A4-substrate: | 0.293 |
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ADMET: Excretion
| Clearance (CL): | 8.796 | Half-life (T1/2): | 0.699 |
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ADMET: Toxicity
| hERG Blockers: | 0.039 | Human Hepatotoxicity (H-HT): | 0.821 |
| Drug-inuced Liver Injury (DILI): | 0.207 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.051 | Maximum Recommended Daily Dose: | 0.898 |
| Skin Sensitization: | 0.884 | Carcinogencity: | 0.78 |
| Eye Corrosion: | 0.226 | Eye Irritation: | 0.768 |
| Respiratory Toxicity: | 0.826 |
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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 | ||
| ENC006020 |  |
0.464 | D0S5CH |  |
0.292 | ||
| ENC006019 |  |
0.375 | D08SKH |  |
0.237 | ||
| ENC002869 |  |
0.373 | D0FA2O |  |
0.234 | ||
| ENC005564 |  |
0.369 | D05CKR |  |
0.231 | ||
| ENC002656 |  |
0.365 | D0DJ1B |  |
0.218 | ||
| ENC002738 |  |
0.361 | D05GKD |  |
0.217 | ||
| ENC002315 |  |
0.361 | D0G4KG |  |
0.217 | ||
| ENC005859 |  |
0.358 | D0AN7B |  |
0.215 | ||
| ENC005860 |  |
0.358 | D0T1LK |  |
0.214 | ||
| ENC003501 |  |
0.354 | D07MGA |  |
0.211 | ||