NPs Basic Information
|
Name |
xylaripyone H
|
| Molecular Formula | C11H14O4 | |
| IUPAC Name* |
butyl2-(4-oxopyran-3-yl)acetate
|
|
| SMILES |
CCCCOC(=O)Cc1coccc1=O
|
|
| InChI |
InChI=1S/C11H14O4/c1-2-3-5-15-11(13)7-9-8-14-6-4-10(9)12/h4,6,8H,2-3,5,7H2,1H3
|
|
| InChIKey |
XLYIDDLLPGODLF-UHFFFAOYSA-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: | 210.23 | ALogp: | 1.5 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 56.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.551 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.528 | MDCK Permeability: | 0.00003810 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.048 |
| 30% Bioavailability (F30%): | 0.664 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.992 | Plasma Protein Binding (PPB): | 89.03% |
| Volume Distribution (VD): | 1.184 | Fu: | 26.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.899 | CYP1A2-substrate: | 0.166 |
| CYP2C19-inhibitor: | 0.861 | CYP2C19-substrate: | 0.104 |
| CYP2C9-inhibitor: | 0.441 | CYP2C9-substrate: | 0.136 |
| CYP2D6-inhibitor: | 0.036 | CYP2D6-substrate: | 0.277 |
| CYP3A4-inhibitor: | 0.137 | CYP3A4-substrate: | 0.254 |
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ADMET: Excretion
| Clearance (CL): | 10.227 | Half-life (T1/2): | 0.876 |
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ADMET: Toxicity
| hERG Blockers: | 0.054 | Human Hepatotoxicity (H-HT): | 0.085 |
| Drug-inuced Liver Injury (DILI): | 0.583 | AMES Toxicity: | 0.045 |
| Rat Oral Acute Toxicity: | 0.533 | Maximum Recommended Daily Dose: | 0.015 |
| Skin Sensitization: | 0.102 | Carcinogencity: | 0.813 |
| Eye Corrosion: | 0.394 | Eye Irritation: | 0.705 |
| Respiratory Toxicity: | 0.773 |
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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 | ||
| ENC000773 |  |
0.385 | D02HXS |  |
0.338 | ||
| ENC000245 |  |
0.380 | D0NU2H |  |
0.308 | ||
| ENC000301 |  |
0.365 | D0AY9Q |  |
0.292 | ||
| ENC000602 |  |
0.340 | D08HQK |  |
0.284 | ||
| ENC000586 |  |
0.329 | D0H2SY |  |
0.272 | ||
| ENC000090 |  |
0.324 | D06ORU |  |
0.268 | ||
| ENC000655 |  |
0.316 | D04QLR |  |
0.256 | ||
| ENC000158 |  |
0.313 | D0TZ1G |  |
0.254 | ||
| ENC000617 |  |
0.310 | D00HCQ |  |
0.250 | ||
| ENC000188 |  |
0.308 | D06OIV |  |
0.247 | ||