NPs Basic Information
|
Name |
Eutyscoparol G
|
| Molecular Formula | C11H10O4 | |
| IUPAC Name* |
6,8-dihydroxy-3,5-dimethylisochromen-1-one
|
|
| SMILES |
CC1=CC2=C(C(=CC(=C2C(=O)O1)O)O)C
|
|
| InChI |
InChI=1S/C11H10O4/c1-5-3-7-6(2)8(12)4-9(13)10(7)11(14)15-5/h3-4,12-13H,1-2H3
|
|
| InChIKey |
XXZHLDLKDXRSGG-UHFFFAOYSA-N
|
|
| Synonyms |
Eutyscoparol G
|
|
| CAS | NA | |
| PubChem CID | 9920707 | |
| 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: | 206.19 | ALogp: | 2.5 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.694 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.792 | MDCK Permeability: | 0.00001020 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.991 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.091 |
| 30% Bioavailability (F30%): | 0.969 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.031 | Plasma Protein Binding (PPB): | 93.01% |
| Volume Distribution (VD): | 0.483 | Fu: | 8.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.98 | CYP1A2-substrate: | 0.936 |
| CYP2C19-inhibitor: | 0.157 | CYP2C19-substrate: | 0.114 |
| CYP2C9-inhibitor: | 0.363 | CYP2C9-substrate: | 0.895 |
| CYP2D6-inhibitor: | 0.465 | CYP2D6-substrate: | 0.492 |
| CYP3A4-inhibitor: | 0.114 | CYP3A4-substrate: | 0.166 |
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ADMET: Excretion
| Clearance (CL): | 7.448 | Half-life (T1/2): | 0.687 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.095 |
| Drug-inuced Liver Injury (DILI): | 0.929 | AMES Toxicity: | 0.216 |
| Rat Oral Acute Toxicity: | 0.114 | Maximum Recommended Daily Dose: | 0.878 |
| Skin Sensitization: | 0.837 | Carcinogencity: | 0.072 |
| Eye Corrosion: | 0.838 | Eye Irritation: | 0.98 |
| Respiratory Toxicity: | 0.284 |
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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 | ||
| ENC004675 |  |
0.729 | D0FA2O |  |
0.359 | ||
| ENC001622 |  |
0.667 | D04AIT |  |
0.307 | ||
| ENC004989 |  |
0.608 | D0K8KX |  |
0.299 | ||
| ENC001518 |  |
0.569 | D0G4KG |  |
0.292 | ||
| ENC004990 |  |
0.564 | D06GCK |  |
0.267 | ||
| ENC005370 |  |
0.560 | D07MGA |  |
0.263 | ||
| ENC004676 |  |
0.560 | D0Y7PG |  |
0.237 | ||
| ENC001542 |  |
0.560 | D0G5UB |  |
0.235 | ||
| ENC003370 |  |
0.547 | D0O6KE |  |
0.233 | ||
| ENC005125 |  |
0.535 | D0H2ZW |  |
0.232 | ||