NPs Basic Information
|
Name |
Astepyrone
|
| Molecular Formula | C9H12O5 | |
| IUPAC Name* |
2-hydroxy-4-methoxy-3-methyl-2,3,3a,7a-tetrahydrofuro[2,3-b]pyran-6-one
|
|
| SMILES |
CC1C2C(OC1O)OC(=O)C=C2OC
|
|
| InChI |
InChI=1S/C9H12O5/c1-4-7-5(12-2)3-6(10)13-9(7)14-8(4)11/h3-4,7-9,11H,1-2H3
|
|
| InChIKey |
LJAOHLFTVVVALG-UHFFFAOYSA-N
|
|
| Synonyms |
Astepyrone; 86925-92-0
|
|
| CAS | NA | |
| PubChem CID | 101294921 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 0.2 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.621 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.835 | MDCK Permeability: | 0.00009720 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.535 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.706 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.598 | Plasma Protein Binding (PPB): | 17.12% |
| Volume Distribution (VD): | 0.657 | Fu: | 69.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.032 | CYP1A2-substrate: | 0.234 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.844 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.06 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.133 |
| CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.339 |
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ADMET: Excretion
| Clearance (CL): | 4.463 | Half-life (T1/2): | 0.835 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.383 |
| Drug-inuced Liver Injury (DILI): | 0.956 | AMES Toxicity: | 0.118 |
| Rat Oral Acute Toxicity: | 0.901 | Maximum Recommended Daily Dose: | 0.055 |
| Skin Sensitization: | 0.865 | Carcinogencity: | 0.672 |
| Eye Corrosion: | 0.026 | Eye Irritation: | 0.759 |
| Respiratory Toxicity: | 0.973 |
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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 | ||
| ENC004166 |  |
0.352 | D03KXY |  |
0.221 | ||
| ENC004165 |  |
0.352 | D0L1WV |  |
0.208 | ||
| ENC001525 |  |
0.346 | D00HCQ |  |
0.191 | ||
| ENC005472 |  |
0.346 | D0N6FH |  |
0.190 | ||
| ENC004966 |  |
0.340 | D0T6RC |  |
0.188 | ||
| ENC004965 |  |
0.340 | D03DIG |  |
0.188 | ||
| ENC003515 |  |
0.333 | D0R2KF |  |
0.187 | ||
| ENC004712 |  |
0.327 | D0B8UJ |  |
0.185 | ||
| ENC005909 |  |
0.327 | D07XSN |  |
0.183 | ||
| ENC003631 |  |
0.319 | D0Y7DP |  |
0.183 | ||