NPs Basic Information
|
Name |
Xylaropyrone C
|
| Molecular Formula | C12H18O4 | |
| IUPAC Name* |
5-(hydroxymethyl)-2-[(1R,3R)-1-hydroxy-3-methylpentyl]pyran-4-one
|
|
| SMILES |
CC[C@@H](C)C[C@H](C1=CC(=O)C(=CO1)CO)O
|
|
| InChI |
InChI=1S/C12H18O4/c1-3-8(2)4-11(15)12-5-10(14)9(6-13)7-16-12/h5,7-8,11,13,15H,3-4,6H2,1-2H3/t8-,11-/m1/s1
|
|
| InChIKey |
VWXRIXPWCVYPKR-LDYMZIIASA-N
|
|
| Synonyms |
Xylaropyrone C
|
|
| CAS | NA | |
| PubChem CID | 139591697 | |
| 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: | 226.27 | ALogp: | 1.2 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.807 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.884 | MDCK Permeability: | 0.00000822 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.252 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.115 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.39 | Plasma Protein Binding (PPB): | 75.40% |
| Volume Distribution (VD): | 0.667 | Fu: | 35.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.175 | CYP1A2-substrate: | 0.313 |
| CYP2C19-inhibitor: | 0.084 | CYP2C19-substrate: | 0.31 |
| CYP2C9-inhibitor: | 0.152 | CYP2C9-substrate: | 0.328 |
| CYP2D6-inhibitor: | 0.027 | CYP2D6-substrate: | 0.291 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.239 |
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ADMET: Excretion
| Clearance (CL): | 7.204 | Half-life (T1/2): | 0.855 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.125 |
| Drug-inuced Liver Injury (DILI): | 0.508 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.57 | Maximum Recommended Daily Dose: | 0.909 |
| Skin Sensitization: | 0.25 | Carcinogencity: | 0.317 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.651 |
| Respiratory Toxicity: | 0.173 |
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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 | ||
 |
D02ZJI |  |
0.275 | ||||
|
D0K5CB |  |
0.275 | ||||
|
D08HUC |  |
0.239 | ||||
|
D0I8FI |  |
0.239 | ||||
|
D02UFG |  |
0.239 | ||||
|
D0P4MT |  |
0.225 | ||||
|
D0SS4P |  |
0.222 | ||||
|
D0Z1WA |  |
0.220 | ||||
|
D0K4MH |  |
0.211 | ||||
|
D07MUN |  |
0.206 | ||||