NPs Basic Information
|
Name |
2-methoxy-6-methyl-7-acetonyl-8-hydroxy-1,4-maphthalenedione
|
| Molecular Formula | C15H14O5 | |
| IUPAC Name* |
8-hydroxy-2-methoxy-6-methyl-7-(2-oxopropyl)naphthalene-1,4-dione
|
|
| SMILES |
COC1=CC(=O)c2cc(C)c(CC(C)=O)c(O)c2C1=O
|
|
| InChI |
InChI=1S/C15H14O5/c1-7-4-10-11(17)6-12(20-3)15(19)13(10)14(18)9(7)5-8(2)16/h4,6,18H,5H2,1-3H3
|
|
| InChIKey |
RIWGIEFVKUXYEN-UHFFFAOYSA-N
|
|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 274.27 | ALogp: | 1.7 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 80.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.915 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.146 | MDCK Permeability: | 0.00000568 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.071 | 20% Bioavailability (F20%): | 0.166 |
| 30% Bioavailability (F30%): | 0.868 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.007 | Plasma Protein Binding (PPB): | 93.72% |
| Volume Distribution (VD): | 0.706 | Fu: | 12.39% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.963 | CYP1A2-substrate: | 0.838 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.097 |
| CYP2C9-inhibitor: | 0.181 | CYP2C9-substrate: | 0.654 |
| CYP2D6-inhibitor: | 0.204 | CYP2D6-substrate: | 0.197 |
| CYP3A4-inhibitor: | 0.09 | CYP3A4-substrate: | 0.139 |
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ADMET: Excretion
| Clearance (CL): | 6.802 | Half-life (T1/2): | 0.881 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.098 |
| Drug-inuced Liver Injury (DILI): | 0.842 | AMES Toxicity: | 0.668 |
| Rat Oral Acute Toxicity: | 0.285 | Maximum Recommended Daily Dose: | 0.852 |
| Skin Sensitization: | 0.946 | Carcinogencity: | 0.673 |
| Eye Corrosion: | 0.014 | Eye Irritation: | 0.913 |
| Respiratory Toxicity: | 0.729 |
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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 | ||
| ENC006088 |  |
0.662 | D0N1FS |  |
0.260 | ||
| ENC000334 |  |
0.662 | D03GET |  |
0.254 | ||
| ENC005530 |  |
0.629 | D0O6KE |  |
0.253 | ||
| ENC005330 |  |
0.529 | D07ESC |  |
0.250 | ||
| ENC005150 |  |
0.529 | D0R1RS |  |
0.245 | ||
| ENC002318 |  |
0.529 | D0C1SF |  |
0.242 | ||
| ENC005159 |  |
0.493 | D04FBR |  |
0.239 | ||
| ENC002319 |  |
0.481 | D01XWG |  |
0.238 | ||
| ENC005342 |  |
0.479 | D0G4KG |  |
0.233 | ||
| ENC005166 |  |
0.479 | D09DHY |  |
0.231 | ||