NPs Basic Information
|
Name |
2-Methyl-3,5-dihydroxy-6-methoxy-1,4-benzoquinone
|
| Molecular Formula | C8H8O5 | |
| IUPAC Name* |
2,6-dihydroxy-3-methoxy-5-methylcyclohexa-2,5-diene-1,4-dione
|
|
| SMILES |
CC1=C(C(=O)C(=C(C1=O)OC)O)O
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|
| InChI |
InChI=1S/C8H8O5/c1-3-4(9)6(11)7(12)8(13-2)5(3)10/h9,12H,1-2H3
|
|
| InChIKey |
OXXPMFLZLUGGPV-UHFFFAOYSA-N
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|
| Synonyms |
Fumiquinone B; 2-Methyl-3,5-dihydroxy-6-methoxy-1,4-benzoquinone; 2,6-dihydroxy-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
|
|
| CAS | NA | |
| PubChem CID | 136773313 | |
| 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: | 184.15 | ALogp: | 0.3 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.588 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.788 | MDCK Permeability: | 0.00016336 |
| Pgp-inhibitor: | 0.02 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.096 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.37 | Plasma Protein Binding (PPB): | 82.55% |
| Volume Distribution (VD): | 0.431 | Fu: | 10.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.248 | CYP1A2-substrate: | 0.751 |
| CYP2C19-inhibitor: | 0.126 | CYP2C19-substrate: | 0.081 |
| CYP2C9-inhibitor: | 0.133 | CYP2C9-substrate: | 0.392 |
| CYP2D6-inhibitor: | 0.279 | CYP2D6-substrate: | 0.107 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.109 |
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ADMET: Excretion
| Clearance (CL): | 1.448 | Half-life (T1/2): | 0.26 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.681 |
| Drug-inuced Liver Injury (DILI): | 0.737 | AMES Toxicity: | 0.074 |
| Rat Oral Acute Toxicity: | 0.727 | Maximum Recommended Daily Dose: | 0.007 |
| Skin Sensitization: | 0.768 | Carcinogencity: | 0.011 |
| Eye Corrosion: | 0.063 | Eye Irritation: | 0.957 |
| Respiratory Toxicity: | 0.951 |
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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 | ||
| ENC000670 |  |
0.886 | D0MM8N |  |
0.303 | ||
| ENC002293 |  |
0.488 | D0B9EJ |  |
0.263 | ||
| ENC001362 |  |
0.465 | D0Y0GH |  |
0.225 | ||
| ENC000116 |  |
0.432 | D03GET |  |
0.211 | ||
| ENC003505 |  |
0.369 | D0WY9N |  |
0.210 | ||
| ENC002456 |  |
0.362 | D07MGA |  |
0.205 | ||
| ENC006089 |  |
0.354 | D0N0OU |  |
0.204 | ||
| ENC005551 |  |
0.354 | D06GCK |  |
0.200 | ||
| ENC005156 |  |
0.344 | D0G4KG |  |
0.194 | ||
| ENC002785 |  |
0.333 | D09WKB |  |
0.192 | ||