NPs Basic Information
|
Name |
Pysarone A
|
| Molecular Formula | C13H16O5 | |
| IUPAC Name* |
(3S,4S,5R,5aR,8aS)-4-hydroxy-5-methoxy-3-methyl-4,5,5a,7,8,8a-hexahydro-3H-pentaleno[1,2-c]pyran-1,6-dione
|
|
| SMILES |
C[C@H]1[C@H](C2=C([C@H]3CCC(=O)[C@H]3[C@H]2OC)C(=O)O1)O
|
|
| InChI |
InChI=1S/C13H16O5/c1-5-11(15)10-9(13(16)18-5)6-3-4-7(14)8(6)12(10)17-2/h5-6,8,11-12,15H,3-4H2,1-2H3/t5-,6-,8-,11+,12+/m0/s1
|
|
| InChIKey |
HHAQCJVEHVPEJC-JXCMNVCGSA-N
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|
| Synonyms |
Pysarone A
|
|
| CAS | NA | |
| PubChem CID | 146684411 | |
| 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: | 252.26 | ALogp: | -1.1 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.692 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.875 | MDCK Permeability: | 0.00002300 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.059 |
| Human Intestinal Absorption (HIA): | 0.021 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.06 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.654 | Plasma Protein Binding (PPB): | 71.30% |
| Volume Distribution (VD): | 0.7 | Fu: | 27.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.03 | CYP1A2-substrate: | 0.931 |
| CYP2C19-inhibitor: | 0.011 | CYP2C19-substrate: | 0.89 |
| CYP2C9-inhibitor: | 0.013 | CYP2C9-substrate: | 0.791 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.332 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.386 |
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ADMET: Excretion
| Clearance (CL): | 2.116 | Half-life (T1/2): | 0.256 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.529 |
| Drug-inuced Liver Injury (DILI): | 0.616 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.443 | Maximum Recommended Daily Dose: | 0.432 |
| Skin Sensitization: | 0.259 | Carcinogencity: | 0.165 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.378 |
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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 | ||
| ENC005043 |  |
0.338 | D0K7LU |  |
0.241 | ||
| ENC004882 |  |
0.328 | D0X5KF |  |
0.231 | ||
| ENC002669 |  |
0.314 | D03KXY |  |
0.221 | ||
| ENC003237 |  |
0.311 | D04JHN |  |
0.211 | ||
| ENC005556 |  |
0.293 | D0A2AJ |  |
0.207 | ||
| ENC004992 |  |
0.293 | D0G6AB |  |
0.207 | ||
| ENC004880 |  |
0.290 | D00YWP |  |
0.205 | ||
| ENC004881 |  |
0.290 | D0T6RC |  |
0.204 | ||
| ENC005568 |  |
0.290 | D03SKD |  |
0.200 | ||
| ENC003225 |  |
0.290 | D0I5DS |  |
0.196 | ||