NPs Basic Information
|
Name |
5-Hydroxy-8-methoxy-2,4-dimethylnaphtho[1,2-b]furan-6,9-dione
|
| Molecular Formula | C15H12O5 | |
| IUPAC Name* |
5-hydroxy-8-methoxy-2,4-dimethylbenzo[g][1]benzofuran-6,9-dione
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|
| SMILES |
CC1=CC2=C(C(=C3C(=O)C=C(C(=O)C3=C2O1)OC)O)C
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| InChI |
InChI=1S/C15H12O5/c1-6-4-8-7(2)13(17)11-9(16)5-10(19-3)14(18)12(11)15(8)20-6/h4-5,17H,1-3H3
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|
| InChIKey |
VPFPRRFNKURUNF-UHFFFAOYSA-N
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|
| Synonyms |
Anhydrojavanicin; 5-hydroxy-8-methoxy-2,4-dimethylnaphtho[1,2-b]furan-6,9-dione; 5-hydroxy-8-methoxy-2,4-dimethyl-benzo[g]benzofuran-6,9-dione
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|
| CAS | NA | |
| PubChem CID | 86184216 | |
| 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: | 272.25 | ALogp: | 3.0 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.86 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.892 | MDCK Permeability: | 0.00002170 |
| Pgp-inhibitor: | 0.033 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.539 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.018 | Plasma Protein Binding (PPB): | 92.28% |
| Volume Distribution (VD): | 0.337 | Fu: | 4.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.97 | CYP1A2-substrate: | 0.935 |
| CYP2C19-inhibitor: | 0.632 | CYP2C19-substrate: | 0.455 |
| CYP2C9-inhibitor: | 0.754 | CYP2C9-substrate: | 0.692 |
| CYP2D6-inhibitor: | 0.639 | CYP2D6-substrate: | 0.304 |
| CYP3A4-inhibitor: | 0.664 | CYP3A4-substrate: | 0.198 |
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ADMET: Excretion
| Clearance (CL): | 9.637 | Half-life (T1/2): | 0.242 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.904 |
| Drug-inuced Liver Injury (DILI): | 0.935 | AMES Toxicity: | 0.81 |
| Rat Oral Acute Toxicity: | 0.934 | Maximum Recommended Daily Dose: | 0.905 |
| Skin Sensitization: | 0.569 | Carcinogencity: | 0.925 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.335 |
| Respiratory Toxicity: | 0.633 |
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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 | ||
| ENC002282 |  |
0.565 | D0FA2O |  |
0.347 | ||
| ENC002455 |  |
0.543 | D0G4KG |  |
0.338 | ||
| ENC006088 |  |
0.535 | D0O6KE |  |
0.276 | ||
| ENC000334 |  |
0.535 | D06GCK |  |
0.268 | ||
| ENC005342 |  |
0.535 | D0C1SF |  |
0.253 | ||
| ENC005157 |  |
0.521 | D06XZW |  |
0.239 | ||
| ENC000925 |  |
0.521 | D01XWG |  |
0.227 | ||
| ENC005166 |  |
0.514 | D07MGA |  |
0.223 | ||
| ENC002706 |  |
0.479 | D0JO3U |  |
0.222 | ||
| ENC005529 |  |
0.466 | D0N1FS |  |
0.221 | ||