NPs Basic Information
|
Name |
Xylaropyrone B
|
| Molecular Formula | C12H18O4 | |
| IUPAC Name* |
5-(hydroxymethyl)-2-[(1S,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-KCJUWKMLSA-N
|
|
| Synonyms |
Xylaropyrone B
|
|
| CAS | NA | |
| PubChem CID | 139591696 | |
| 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: | -4.791 | MDCK Permeability: | 0.00000907 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.941 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.022 |
| 30% Bioavailability (F30%): | 0.59 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.532 | Plasma Protein Binding (PPB): | 71.73% |
| Volume Distribution (VD): | 0.586 | Fu: | 40.59% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.203 | CYP1A2-substrate: | 0.561 |
| CYP2C19-inhibitor: | 0.065 | CYP2C19-substrate: | 0.318 |
| CYP2C9-inhibitor: | 0.094 | CYP2C9-substrate: | 0.235 |
| CYP2D6-inhibitor: | 0.029 | CYP2D6-substrate: | 0.342 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.249 |
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ADMET: Excretion
| Clearance (CL): | 8.739 | Half-life (T1/2): | 0.886 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.106 |
| Drug-inuced Liver Injury (DILI): | 0.268 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.671 | Maximum Recommended Daily Dose: | 0.946 |
| Skin Sensitization: | 0.154 | Carcinogencity: | 0.76 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.627 |
| Respiratory Toxicity: | 0.282 |
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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 | ||
| ENC003984 |  |
1.000 | D02ZJI |  |
0.275 | ||
| ENC002730 |  |
0.585 | D0K5CB |  |
0.275 | ||
| ENC005860 |  |
0.387 | D08HUC |  |
0.239 | ||
| ENC006118 |  |
0.354 | D0I8FI |  |
0.239 | ||
| ENC006098 |  |
0.348 | D02UFG |  |
0.239 | ||
| ENC002506 |  |
0.346 | D0P4MT |  |
0.225 | ||
| ENC001982 |  |
0.339 | D0SS4P |  |
0.222 | ||
| ENC004038 |  |
0.338 | D0Z1WA |  |
0.220 | ||
| ENC005451 |  |
0.323 | D0K4MH |  |
0.211 | ||
| ENC000101 |  |
0.321 | D07MUN |  |
0.206 | ||