NPs Basic Information
|
Name |
Xylariaopyrone I
|
| Molecular Formula | C10H14O5 | |
| IUPAC Name* |
6-(1,4-dihydroxybutyl)-4-methoxypyran-2-one
|
|
| SMILES |
COc1cc(C(O)CCCO)oc(=O)c1
|
|
| InChI |
InChI=1S/C10H14O5/c1-14-7-5-9(15-10(13)6-7)8(12)3-2-4-11/h5-6,8,11-12H,2-4H2,1H3/t8-/m1/s1
|
|
| InChIKey |
HRMIKELLYOJOBL-MRVPVSSYSA-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: | 214.22 | ALogp: | 0.5 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.759 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.913 | MDCK Permeability: | 0.00015733 |
| Pgp-inhibitor: | 0.043 | Pgp-substrate: | 0.659 |
| Human Intestinal Absorption (HIA): | 0.541 | 20% Bioavailability (F20%): | 0.899 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.37 | Plasma Protein Binding (PPB): | 27.04% |
| Volume Distribution (VD): | 0.784 | Fu: | 60.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.067 | CYP1A2-substrate: | 0.845 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.133 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.618 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.669 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.222 |
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ADMET: Excretion
| Clearance (CL): | 8.641 | Half-life (T1/2): | 0.837 |
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ADMET: Toxicity
| hERG Blockers: | 0.048 | Human Hepatotoxicity (H-HT): | 0.401 |
| Drug-inuced Liver Injury (DILI): | 0.18 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.048 | Maximum Recommended Daily Dose: | 0.238 |
| Skin Sensitization: | 0.349 | Carcinogencity: | 0.047 |
| Eye Corrosion: | 0.096 | Eye Irritation: | 0.817 |
| Respiratory Toxicity: | 0.03 |
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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 | ||
| ENC003693 |  |
0.889 | D02XJY |  |
0.268 | ||
| ENC006022 |  |
0.837 | D0T1LK |  |
0.267 | ||
| ENC005564 |  |
0.783 | D04UTT |  |
0.240 | ||
| ENC005860 |  |
0.615 | D09GYT |  |
0.227 | ||
| ENC005859 |  |
0.585 | D0DJ1B |  |
0.222 | ||
| ENC002737 |  |
0.529 | D0D1DI |  |
0.220 | ||
| ENC005908 |  |
0.500 | D0Q1IT |  |
0.220 | ||
| ENC005618 |  |
0.484 | D04KJO |  |
0.220 | ||
| ENC002736 |  |
0.455 | D05CKR |  |
0.219 | ||
| ENC002479 |  |
0.436 | D0K5CB |  |
0.211 | ||