NPs Basic Information
|
Name |
6-(1-hydroxyethyl)-2,7-dimethoxyjugalone
|
| Molecular Formula | C14H14O6 | |
| IUPAC Name* |
5-hydroxy-6-(1-hydroxyethyl)-2,7-dimethoxynaphthalene-1,4-dione
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|
| SMILES |
COC1=CC(=O)c2c(cc(OC)c(C(C)O)c2O)C1=O
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|
| InChI |
InChI=1S/C14H14O6/c1-6(15)11-9(19-2)4-7-12(14(11)18)8(16)5-10(20-3)13(7)17/h4-6,15,18H,1-3H3
|
|
| InChIKey |
DUFFAWHPHNGPDG-UHFFFAOYSA-N
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|
| 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: | 278.26 | ALogp: | 1.4 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.876 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.999 | MDCK Permeability: | 0.00000827 |
| Pgp-inhibitor: | 0.023 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.183 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.033 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.008 | Plasma Protein Binding (PPB): | 93.64% |
| Volume Distribution (VD): | 0.789 | Fu: | 13.17% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.911 | CYP1A2-substrate: | 0.96 |
| CYP2C19-inhibitor: | 0.053 | CYP2C19-substrate: | 0.18 |
| CYP2C9-inhibitor: | 0.411 | CYP2C9-substrate: | 0.729 |
| CYP2D6-inhibitor: | 0.213 | CYP2D6-substrate: | 0.344 |
| CYP3A4-inhibitor: | 0.223 | CYP3A4-substrate: | 0.204 |
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ADMET: Excretion
| Clearance (CL): | 10.754 | Half-life (T1/2): | 0.816 |
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ADMET: Toxicity
| hERG Blockers: | 0.046 | Human Hepatotoxicity (H-HT): | 0.027 |
| Drug-inuced Liver Injury (DILI): | 0.924 | AMES Toxicity: | 0.525 |
| Rat Oral Acute Toxicity: | 0.118 | Maximum Recommended Daily Dose: | 0.509 |
| Skin Sensitization: | 0.813 | Carcinogencity: | 0.034 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.929 |
| Respiratory Toxicity: | 0.546 |
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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 | ||
 |
D0C1SF |  |
0.311 | ||||
|
D06GCK |  |
0.298 | ||||
|
D09GYT |  |
0.292 | ||||
|
D0G4KG |  |
0.262 | ||||
|
D02LZB |  |
0.255 | ||||
|
D09DHY |  |
0.255 | ||||
|
D07MGA |  |
0.253 | ||||
|
D0F4ZY |  |
0.250 | ||||
|
D0N1FS |  |
0.248 | ||||
|
D09PJX |  |
0.245 | ||||