NPs Basic Information
|
Name |
xylaripyone C
|
| Molecular Formula | C13H16O7 | |
| IUPAC Name* |
5-(4-methoxy-3-methoxycarbonyl-6-oxopyran-2-yl)pentanoicacid
|
|
| SMILES |
COC(=O)c1c(OC)cc(=O)oc1CCCCC(=O)O
|
|
| InChI |
InChI=1S/C13H16O7/c1-18-9-7-11(16)20-8(12(9)13(17)19-2)5-3-4-6-10(14)15/h7H,3-6H2,1-2H3,(H,14,15)
|
|
| InChIKey |
VYAQHPOMLRFGJG-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: | 284.26 | ALogp: | 1.2 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 103.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.6 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.992 | MDCK Permeability: | 0.00014691 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.027 | 20% Bioavailability (F20%): | 0.076 |
| 30% Bioavailability (F30%): | 0.911 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.339 | Plasma Protein Binding (PPB): | 67.63% |
| Volume Distribution (VD): | 0.304 | Fu: | 21.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.089 | CYP1A2-substrate: | 0.878 |
| CYP2C19-inhibitor: | 0.035 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.04 | CYP2C9-substrate: | 0.918 |
| CYP2D6-inhibitor: | 0.027 | CYP2D6-substrate: | 0.217 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.052 |
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ADMET: Excretion
| Clearance (CL): | 9.264 | Half-life (T1/2): | 0.874 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.802 |
| Drug-inuced Liver Injury (DILI): | 0.959 | AMES Toxicity: | 0.02 |
| Rat Oral Acute Toxicity: | 0.009 | Maximum Recommended Daily Dose: | 0.104 |
| Skin Sensitization: | 0.15 | Carcinogencity: | 0.036 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.185 |
| Respiratory Toxicity: | 0.081 |
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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 | ||
| ENC004523 |  |
0.909 | D0E4WR |  |
0.271 | ||
| ENC004522 |  |
0.821 | D03LGG |  |
0.264 | ||
| ENC004527 |  |
0.790 | D0U5CE |  |
0.264 | ||
| ENC004528 |  |
0.734 | D0G6VL |  |
0.259 | ||
| ENC004526 |  |
0.714 | D0FD0H |  |
0.258 | ||
| ENC004525 |  |
0.667 | D06TQZ |  |
0.253 | ||
| ENC005636 |  |
0.515 | D09QEI |  |
0.241 | ||
| ENC005635 |  |
0.493 | D02XJY |  |
0.241 | ||
| ENC005633 |  |
0.438 | D0MM8N |  |
0.237 | ||
| ENC005637 |  |
0.429 | D0E6OC |  |
0.235 | ||