NPs Basic Information
|
Name |
Xylariaopyrone F
|
| Molecular Formula | C14H20O5 | |
| IUPAC Name* |
6-(6-ethyl-2-methoxyoxan-2-yl)-4-methoxypyran-2-one
|
|
| SMILES |
CCC1CCCC(OC)(c2cc(OC)cc(=O)o2)O1
|
|
| InChI |
InChI=1S/C14H20O5/c1-4-10-6-5-7-14(17-3,19-10)12-8-11(16-2)9-13(15)18-12/h8-10H,4-7H2,1-3H3/t10-,14-/m0/s1
|
|
| InChIKey |
OCAHQLKLVJQRRU-HZMBPMFUSA-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: | 268.31 | ALogp: | 2.4 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.839 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.612 | MDCK Permeability: | 0.00004740 |
| Pgp-inhibitor: | 0.908 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.967 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.224 | Plasma Protein Binding (PPB): | 71.45% |
| Volume Distribution (VD): | 1.246 | Fu: | 13.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.072 | CYP1A2-substrate: | 0.959 |
| CYP2C19-inhibitor: | 0.112 | CYP2C19-substrate: | 0.92 |
| CYP2C9-inhibitor: | 0.041 | CYP2C9-substrate: | 0.303 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.9 |
| CYP3A4-inhibitor: | 0.072 | CYP3A4-substrate: | 0.627 |
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ADMET: Excretion
| Clearance (CL): | 13.038 | Half-life (T1/2): | 0.581 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.353 |
| Drug-inuced Liver Injury (DILI): | 0.428 | AMES Toxicity: | 0.181 |
| Rat Oral Acute Toxicity: | 0.17 | Maximum Recommended Daily Dose: | 0.243 |
| Skin Sensitization: | 0.471 | Carcinogencity: | 0.499 |
| Eye Corrosion: | 0.051 | Eye Irritation: | 0.519 |
| Respiratory Toxicity: | 0.064 |
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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 | ||
| ENC006019 |  |
0.486 | D05GKD |  |
0.262 | ||
| ENC006021 |  |
0.464 | D09OBB |  |
0.233 | ||
| ENC002869 |  |
0.403 | D09PJX |  |
0.232 | ||
| ENC002738 |  |
0.354 | D0S5CH |  |
0.225 | ||
| ENC002315 |  |
0.354 | D03ELL |  |
0.222 | ||
| ENC003501 |  |
0.348 | D09MWJ |  |
0.222 | ||
| ENC002737 |  |
0.343 | D0H1YQ |  |
0.220 | ||
| ENC005564 |  |
0.343 | D0G4KG |  |
0.218 | ||
| ENC002656 |  |
0.338 | D0P1UX |  |
0.211 | ||
| ENC002754 |  |
0.338 | D02DPU |  |
0.210 | ||