NPs Basic Information
|
Name |
Astronypyrone
|
| Molecular Formula | C19H22O5 | |
| IUPAC Name* |
(E)-2-[(3R,6R,7R)-3-methyl-10-oxo-6-[(E)-prop-1-enyl]-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-13-yl]pent-2-enal
|
|
| SMILES |
CC/C=C(/C=O)\C1=COC(=O)C2=C1O[C@@]3([C@H](C2)[C@H](CO3)/C=C/C)C
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|
| InChI |
InChI=1S/C19H22O5/c1-4-6-12(9-20)15-11-22-18(21)14-8-16-13(7-5-2)10-23-19(16,3)24-17(14)15/h5-7,9,11,13,16H,4,8,10H2,1-3H3/b7-5+,12-6-/t13-,16+,19+/m0/s1
|
|
| InChIKey |
XCCRIMCUROIIKJ-VEOLBBLCSA-N
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|
| Synonyms |
Astronypyrone; J3.564.541A
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|
| CAS | NA | |
| PubChem CID | 132837565 | |
| 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: | 330.4 | ALogp: | 2.1 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 61.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.476 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.694 | MDCK Permeability: | 0.00001630 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.084 |
| Human Intestinal Absorption (HIA): | 0.105 | 20% Bioavailability (F20%): | 0.979 |
| 30% Bioavailability (F30%): | 0.928 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.013 | Plasma Protein Binding (PPB): | 97.09% |
| Volume Distribution (VD): | 1.596 | Fu: | 1.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.528 | CYP1A2-substrate: | 0.714 |
| CYP2C19-inhibitor: | 0.339 | CYP2C19-substrate: | 0.351 |
| CYP2C9-inhibitor: | 0.193 | CYP2C9-substrate: | 0.068 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.184 |
| CYP3A4-inhibitor: | 0.498 | CYP3A4-substrate: | 0.197 |
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ADMET: Excretion
| Clearance (CL): | 3.554 | Half-life (T1/2): | 0.258 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.924 |
| Drug-inuced Liver Injury (DILI): | 0.958 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.745 | Maximum Recommended Daily Dose: | 0.956 |
| Skin Sensitization: | 0.157 | Carcinogencity: | 0.599 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.015 |
| Respiratory Toxicity: | 0.932 |
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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 | ||
| ENC004831 |  |
0.295 | D0G8BV |  |
0.191 | ||
| ENC002088 |  |
0.295 | D0F2AK |  |
0.186 | ||
| ENC004832 |  |
0.286 | D0L7AS |  |
0.185 | ||
| ENC002560 |  |
0.286 | D0K7LU |  |
0.184 | ||
| ENC005696 |  |
0.280 | D0F7CS |  |
0.173 | ||
| ENC004426 |  |
0.276 | D09JBP |  |
0.173 | ||
| ENC004424 |  |
0.276 | D0Q4SD |  |
0.171 | ||
| ENC004423 |  |
0.269 | D0P1FO |  |
0.170 | ||
| ENC004425 |  |
0.269 | D0W6DG |  |
0.168 | ||
| ENC002710 |  |
0.269 | D0EP0C |  |
0.165 | ||