NPs Basic Information
|
Name |
2,8-Dimethoxy-6-methyl-9-oxo-9h-xanthene-1-carboxylic acid methyl ester
|
| Molecular Formula | C18H16O6 | |
| IUPAC Name* |
methyl 2,8-dimethoxy-6-methyl-9-oxoxanthene-1-carboxylate
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|
| SMILES |
CC1=CC2=C(C(=C1)OC)C(=O)C3=C(O2)C=CC(=C3C(=O)OC)OC
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|
| InChI |
InChI=1S/C18H16O6/c1-9-7-12(22-3)14-13(8-9)24-11-6-5-10(21-2)16(18(20)23-4)15(11)17(14)19/h5-8H,1-4H3
|
|
| InChIKey |
KEQZGFQREPTIDG-UHFFFAOYSA-N
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|
| Synonyms |
2,8-dimethoxy-6-methyl-9-oxo-9h-xanthene-1-carboxylic acid methyl ester
|
|
| CAS | NA | |
| PubChem CID | 21579295 | |
| 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: | 328.3 | ALogp: | 3.1 |
| HBD: | 0 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 71.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.537 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.742 | MDCK Permeability: | 0.00004150 |
| Pgp-inhibitor: | 0.891 | Pgp-substrate: | 0.02 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.028 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.365 | Plasma Protein Binding (PPB): | 77.08% |
| Volume Distribution (VD): | 0.925 | Fu: | 15.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.868 | CYP1A2-substrate: | 0.981 |
| CYP2C19-inhibitor: | 0.889 | CYP2C19-substrate: | 0.735 |
| CYP2C9-inhibitor: | 0.872 | CYP2C9-substrate: | 0.915 |
| CYP2D6-inhibitor: | 0.37 | CYP2D6-substrate: | 0.911 |
| CYP3A4-inhibitor: | 0.54 | CYP3A4-substrate: | 0.292 |
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ADMET: Excretion
| Clearance (CL): | 4.242 | Half-life (T1/2): | 0.494 |
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ADMET: Toxicity
| hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.177 |
| Drug-inuced Liver Injury (DILI): | 0.908 | AMES Toxicity: | 0.559 |
| Rat Oral Acute Toxicity: | 0.092 | Maximum Recommended Daily Dose: | 0.105 |
| Skin Sensitization: | 0.364 | Carcinogencity: | 0.034 |
| Eye Corrosion: | 0.083 | Eye Irritation: | 0.948 |
| Respiratory Toxicity: | 0.19 |
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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 | ||
| ENC003618 |  |
0.772 | D06GCK |  |
0.421 | ||
| ENC002148 |  |
0.658 | D09DHY |  |
0.364 | ||
| ENC001749 |  |
0.615 | D02LZB |  |
0.343 | ||
| ENC005168 |  |
0.557 | D0Y7TS |  |
0.330 | ||
| ENC003136 |  |
0.536 | D0NJ3V |  |
0.317 | ||
| ENC002106 |  |
0.531 | D0C1SF |  |
0.310 | ||
| ENC004289 |  |
0.518 | D01FFA |  |
0.308 | ||
| ENC002135 |  |
0.518 | D0G4KG |  |
0.308 | ||
| ENC003814 |  |
0.506 | D0F7CS |  |
0.298 | ||
| ENC002197 |  |
0.506 | D0W7JZ |  |
0.298 | ||