NPs Basic Information
|
Name |
Xylariaopyrone H
|
| Molecular Formula | C9H12O5 | |
| IUPAC Name* |
6-(1,3-dihydroxypropyl)-4-methoxypyran-2-one
|
|
| SMILES |
COc1cc(C(O)CCO)oc(=O)c1
|
|
| InChI |
InChI=1S/C9H12O5/c1-13-6-4-8(7(11)2-3-10)14-9(12)5-6/h4-5,7,10-11H,2-3H2,1H3/t7-/m1/s1
|
|
| InChIKey |
WZRYPNAXDXUFCU-SSDOTTSWSA-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: | 200.19 | ALogp: | 0.1 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.738 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.961 | MDCK Permeability: | 0.00049982 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.704 |
| Human Intestinal Absorption (HIA): | 0.49 | 20% Bioavailability (F20%): | 0.839 |
| 30% Bioavailability (F30%): | 0.997 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.571 | Plasma Protein Binding (PPB): | 24.70% |
| Volume Distribution (VD): | 0.828 | Fu: | 62.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.056 | CYP1A2-substrate: | 0.689 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.13 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.535 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.646 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.195 |
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ADMET: Excretion
| Clearance (CL): | 8.094 | Half-life (T1/2): | 0.843 |
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ADMET: Toxicity
| hERG Blockers: | 0.052 | Human Hepatotoxicity (H-HT): | 0.462 |
| Drug-inuced Liver Injury (DILI): | 0.218 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.043 | Maximum Recommended Daily Dose: | 0.534 |
| Skin Sensitization: | 0.301 | Carcinogencity: | 0.047 |
| Eye Corrosion: | 0.133 | Eye Irritation: | 0.895 |
| Respiratory Toxicity: | 0.036 |
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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 | ||
| ENC006023 |  |
0.837 | D02XJY |  |
0.279 | ||
| ENC003693 |  |
0.783 | D04UTT |  |
0.247 | ||
| ENC005564 |  |
0.717 | D0T1LK |  |
0.243 | ||
| ENC005860 |  |
0.653 | D09GYT |  |
0.238 | ||
| ENC005859 |  |
0.620 | D0DJ1B |  |
0.232 | ||
| ENC002737 |  |
0.563 | D05CKR |  |
0.229 | ||
| ENC005908 |  |
0.529 | D04KJO |  |
0.227 | ||
| ENC005618 |  |
0.508 | D0Q1IT |  |
0.227 | ||
| ENC002736 |  |
0.481 | D0D1DI |  |
0.227 | ||
| ENC002656 |  |
0.462 | D0K5CB |  |
0.221 | ||