NPs Basic Information
|
Name |
2-Hydroxy-5-methoxy-3-methyl-1,4-benzoquinone
|
| Molecular Formula | C8H8O4 | |
| IUPAC Name* |
2-hydroxy-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
|
|
| SMILES |
CC1=C(C(=O)C=C(C1=O)OC)O
|
|
| InChI |
InChI=1S/C8H8O4/c1-4-7(10)5(9)3-6(12-2)8(4)11/h3,10H,1-2H3
|
|
| InChIKey |
KGGCKPCQFGNZTC-UHFFFAOYSA-N
|
|
| Synonyms |
CHEMBL253356; SCHEMBL15212939; 2-Hydroxy-5-methoxy-3-methyl-1,4-benzoquinone; 2-hydroxy-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
|
|
| CAS | NA | |
| PubChem CID | 14381939 | |
| ChEMBL ID | CHEMBL253356 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 168.15 | ALogp: | 0.4 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.591 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.492 | MDCK Permeability: | 0.00003330 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.829 |
| 30% Bioavailability (F30%): | 0.672 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.25 | Plasma Protein Binding (PPB): | 82.30% |
| Volume Distribution (VD): | 0.452 | Fu: | 8.93% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.592 | CYP1A2-substrate: | 0.868 |
| CYP2C19-inhibitor: | 0.157 | CYP2C19-substrate: | 0.462 |
| CYP2C9-inhibitor: | 0.122 | CYP2C9-substrate: | 0.568 |
| CYP2D6-inhibitor: | 0.463 | CYP2D6-substrate: | 0.157 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.185 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.279 | Half-life (T1/2): | 0.559 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.861 |
| Drug-inuced Liver Injury (DILI): | 0.164 | AMES Toxicity: | 0.69 |
| Rat Oral Acute Toxicity: | 0.956 | Maximum Recommended Daily Dose: | 0.382 |
| Skin Sensitization: | 0.888 | Carcinogencity: | 0.482 |
| Eye Corrosion: | 0.739 | Eye Irritation: | 0.97 |
| Respiratory Toxicity: | 0.838 |
——————————————————————————————————————————
*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 | ||
| ENC002456 |  |
0.676 | D03GET |  |
0.288 | ||
| ENC002785 |  |
0.556 | D0N0OU |  |
0.239 | ||
| ENC003525 |  |
0.488 | D0MM8N |  |
0.228 | ||
| ENC000670 |  |
0.488 | D0E9CD |  |
0.220 | ||
| ENC005529 |  |
0.424 | D0K7LU |  |
0.212 | ||
| ENC001362 |  |
0.419 | D0B9EJ |  |
0.207 | ||
| ENC003030 |  |
0.417 | D07JGT |  |
0.203 | ||
| ENC002282 |  |
0.417 | D0Y0GH |  |
0.200 | ||
| ENC005330 |  |
0.414 | D0G4KG |  |
0.200 | ||
| ENC002318 |  |
0.414 | D0I0DS |  |
0.200 | ||