NPs Basic Information
|
Name |
Xylapyrone D
|
| Molecular Formula | C11H16O5 | |
| IUPAC Name* |
6-(1,5-dihydroxypentyl)-4-methoxypyran-2-one
|
|
| SMILES |
COC1=CC(=O)OC(=C1)C(CCCCO)O
|
|
| InChI |
InChI=1S/C11H16O5/c1-15-8-6-10(16-11(14)7-8)9(13)4-2-3-5-12/h6-7,9,12-13H,2-5H2,1H3
|
|
| InChIKey |
BLPGDHPHQAVVJJ-UHFFFAOYSA-N
|
|
| Synonyms |
Xylapyrone D
|
|
| CAS | NA | |
| PubChem CID | 139586422 | |
| ChEMBL ID | NA |
*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: | 228.24 | ALogp: | 0.0 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.716 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.885 | MDCK Permeability: | 0.00008450 |
| Pgp-inhibitor: | 0.197 | Pgp-substrate: | 0.604 |
| Human Intestinal Absorption (HIA): | 0.526 | 20% Bioavailability (F20%): | 0.946 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.357 | Plasma Protein Binding (PPB): | 37.71% |
| Volume Distribution (VD): | 0.763 | Fu: | 54.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.079 | CYP1A2-substrate: | 0.909 |
| CYP2C19-inhibitor: | 0.029 | CYP2C19-substrate: | 0.142 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.7 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.645 |
| CYP3A4-inhibitor: | 0.011 | CYP3A4-substrate: | 0.209 |
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ADMET: Excretion
| Clearance (CL): | 9.196 | Half-life (T1/2): | 0.832 |
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ADMET: Toxicity
| hERG Blockers: | 0.051 | Human Hepatotoxicity (H-HT): | 0.344 |
| Drug-inuced Liver Injury (DILI): | 0.193 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.061 | Maximum Recommended Daily Dose: | 0.223 |
| Skin Sensitization: | 0.407 | Carcinogencity: | 0.043 |
| Eye Corrosion: | 0.101 | Eye Irritation: | 0.81 |
| Respiratory Toxicity: | 0.033 |
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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 | ||
| ENC006023 |  |
0.889 | D02XJY |  |
0.257 | ||
| ENC006022 |  |
0.783 | D0T1LK |  |
0.256 | ||
| ENC005564 |  |
0.735 | D04UTT |  |
0.232 | ||
| ENC005860 |  |
0.582 | D0MM8N |  |
0.222 | ||
| ENC005859 |  |
0.554 | D03LGG |  |
0.221 | ||
| ENC002737 |  |
0.500 | D0U5CE |  |
0.221 | ||
| ENC002549 |  |
0.477 | D09GYT |  |
0.217 | ||
| ENC005908 |  |
0.474 | D0DJ1B |  |
0.213 | ||
| ENC005618 |  |
0.462 | D04KJO |  |
0.213 | ||
| ENC003311 |  |
0.455 | D0Q1IT |  |
0.213 | ||