NPs Basic Information
|
Name |
Xylaropyrone
|
| Molecular Formula | C12H18O3 | |
| IUPAC Name* |
5-(hydroxymethyl)-2-[(3R)-3-methylpentyl]pyran-4-one
|
|
| SMILES |
CC[C@@H](C)CCC1=CC(=O)C(=CO1)CO
|
|
| InChI |
InChI=1S/C12H18O3/c1-3-9(2)4-5-11-6-12(14)10(7-13)8-15-11/h6,8-9,13H,3-5,7H2,1-2H3/t9-/m1/s1
|
|
| InChIKey |
INEAKDRHDBRKJD-SECBINFHSA-N
|
|
| Synonyms |
Xylaropyrone
|
|
| CAS | NA | |
| PubChem CID | 51350338 | |
| 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: | 210.27 | ALogp: | 2.3 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.813 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.474 | MDCK Permeability: | 0.00001800 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.686 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.167 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.888 | Plasma Protein Binding (PPB): | 91.87% |
| Volume Distribution (VD): | 1.085 | Fu: | 12.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.71 | CYP1A2-substrate: | 0.932 |
| CYP2C19-inhibitor: | 0.543 | CYP2C19-substrate: | 0.186 |
| CYP2C9-inhibitor: | 0.299 | CYP2C9-substrate: | 0.437 |
| CYP2D6-inhibitor: | 0.113 | CYP2D6-substrate: | 0.678 |
| CYP3A4-inhibitor: | 0.042 | CYP3A4-substrate: | 0.267 |
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ADMET: Excretion
| Clearance (CL): | 7.212 | Half-life (T1/2): | 0.854 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.117 |
| Drug-inuced Liver Injury (DILI): | 0.176 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.652 | Maximum Recommended Daily Dose: | 0.29 |
| Skin Sensitization: | 0.296 | Carcinogencity: | 0.481 |
| Eye Corrosion: | 0.011 | Eye Irritation: | 0.709 |
| Respiratory Toxicity: | 0.162 |
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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 | ||
| ENC003983 |  |
0.585 | D0P4MT |  |
0.231 | ||
| ENC003984 |  |
0.585 | D0K5CB |  |
0.229 | ||
| ENC004199 |  |
0.473 | D02ZJI |  |
0.229 | ||
| ENC005612 |  |
0.397 | D0OJ4L |  |
0.205 | ||
| ENC006095 |  |
0.392 | D00MIN |  |
0.203 | ||
| ENC000101 |  |
0.388 | D0F0YZ |  |
0.203 | ||
| ENC005611 |  |
0.350 | D0R6BR |  |
0.203 | ||
| ENC000396 |  |
0.341 | D00MYT |  |
0.203 | ||
| ENC002506 |  |
0.333 | D0R9EQ |  |
0.203 | ||
| ENC005637 |  |
0.318 | D0K4MH |  |
0.200 | ||