NPs Basic Information
|
Name |
Nectriapyrone A
|
| Molecular Formula | C12H12O4 | |
| IUPAC Name* |
6,8-dihydroxy-3,4,7-trimethylisochromen-1-one
|
|
| SMILES |
CC1=C(OC(=O)C2=C(C(=C(C=C12)O)C)O)C
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|
| InChI |
InChI=1S/C12H12O4/c1-5-7(3)16-12(15)10-8(5)4-9(13)6(2)11(10)14/h4,13-14H,1-3H3
|
|
| InChIKey |
QGGJTZWCZBYRQJ-UHFFFAOYSA-N
|
|
| Synonyms |
Nectriapyrone A; (3r,4s)-6,8-dihydroxy-3,4,7-trimethylisocoumarin
|
|
| CAS | NA | |
| PubChem CID | 129887842 | |
| 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: | 220.22 | ALogp: | 2.4 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.716 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.848 | MDCK Permeability: | 0.00001200 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.513 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.028 | Plasma Protein Binding (PPB): | 95.19% |
| Volume Distribution (VD): | 0.447 | Fu: | 4.56% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.967 | CYP1A2-substrate: | 0.953 |
| CYP2C19-inhibitor: | 0.169 | CYP2C19-substrate: | 0.307 |
| CYP2C9-inhibitor: | 0.372 | CYP2C9-substrate: | 0.849 |
| CYP2D6-inhibitor: | 0.291 | CYP2D6-substrate: | 0.492 |
| CYP3A4-inhibitor: | 0.134 | CYP3A4-substrate: | 0.192 |
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ADMET: Excretion
| Clearance (CL): | 6.027 | Half-life (T1/2): | 0.614 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.374 |
| Drug-inuced Liver Injury (DILI): | 0.934 | AMES Toxicity: | 0.154 |
| Rat Oral Acute Toxicity: | 0.196 | Maximum Recommended Daily Dose: | 0.81 |
| Skin Sensitization: | 0.808 | Carcinogencity: | 0.094 |
| Eye Corrosion: | 0.383 | Eye Irritation: | 0.959 |
| Respiratory Toxicity: | 0.192 |
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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 | ||
| ENC005334 |  |
0.706 | D0FA2O |  |
0.328 | ||
| ENC004989 |  |
0.556 | D06GCK |  |
0.276 | ||
| ENC001940 |  |
0.547 | D0G4KG |  |
0.267 | ||
| ENC004786 |  |
0.527 | D0K8KX |  |
0.259 | ||
| ENC001518 |  |
0.519 | D0JO3U |  |
0.253 | ||
| ENC004240 |  |
0.491 | D04AIT |  |
0.250 | ||
| ENC005230 |  |
0.489 | D0O6KE |  |
0.242 | ||
| ENC002336 |  |
0.489 | D07MGA |  |
0.226 | ||
| ENC005335 |  |
0.483 | D09EBS |  |
0.224 | ||
| ENC004502 |  |
0.475 | D06XZW |  |
0.219 | ||