NPs Basic Information
|
Name |
xylaripyone E
|
| Molecular Formula | C13H16O7 | |
| IUPAC Name* |
methyl4-methoxy-2-(4-methoxy-4-oxobutyl)-6-oxopyran-3-carboxylate
|
|
| SMILES |
COC(=O)CCCc1oc(=O)cc(OC)c1C(=O)OC
|
|
| InChI |
InChI=1S/C13H16O7/c1-17-9-7-11(15)20-8(12(9)13(16)19-3)5-4-6-10(14)18-2/h7H,4-6H2,1-3H3
|
|
| InChIKey |
XQKUNCKTBIILRI-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: | 0.9 |
| HBD: | 0 | HBA: | 7 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 92.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.728 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.596 | MDCK Permeability: | 0.00009910 |
| Pgp-inhibitor: | 0.019 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.041 |
| 30% Bioavailability (F30%): | 0.986 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.942 | Plasma Protein Binding (PPB): | 43.12% |
| Volume Distribution (VD): | 0.772 | Fu: | 42.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.947 | CYP1A2-substrate: | 0.944 |
| CYP2C19-inhibitor: | 0.627 | CYP2C19-substrate: | 0.196 |
| CYP2C9-inhibitor: | 0.191 | CYP2C9-substrate: | 0.743 |
| CYP2D6-inhibitor: | 0.042 | CYP2D6-substrate: | 0.477 |
| CYP3A4-inhibitor: | 0.103 | CYP3A4-substrate: | 0.227 |
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ADMET: Excretion
| Clearance (CL): | 9.761 | Half-life (T1/2): | 0.889 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.827 |
| Drug-inuced Liver Injury (DILI): | 0.926 | AMES Toxicity: | 0.03 |
| Rat Oral Acute Toxicity: | 0.008 | Maximum Recommended Daily Dose: | 0.138 |
| Skin Sensitization: | 0.166 | Carcinogencity: | 0.024 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.156 |
| Respiratory Toxicity: | 0.071 |
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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 | ||
| ENC004527 |  |
0.914 | D0OL6O |  |
0.270 | ||
| ENC004525 |  |
0.875 | D09ELP |  |
0.250 | ||
| ENC004523 |  |
0.780 | D0T5OX |  |
0.240 | ||
| ENC004524 |  |
0.714 | D06TQZ |  |
0.240 | ||
| ENC004528 |  |
0.708 | D0G6VL |  |
0.237 | ||
| ENC004522 |  |
0.700 | D0I5HV |  |
0.235 | ||
| ENC005633 |  |
0.522 | D04OSE |  |
0.235 | ||
| ENC005636 |  |
0.493 | D03XTC |  |
0.231 | ||
| ENC005277 |  |
0.474 | D02DKD |  |
0.229 | ||
| ENC005635 |  |
0.452 | D02LCR |  |
0.228 | ||