NPs Basic Information
|
Name |
4-[5-(Hydroxymethyl)-2-furanyl]-1,2,3,5-tetrahydrobenzo[b][1,6]naphthyridine-1,3-dione
|
| Molecular Formula | C17H12N2O4 | |
| IUPAC Name* |
1-hydroxy-4-[5-(hydroxymethyl)furan-2-yl]-2H-benzo[b][1,6]naphthyridin-3-one
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|
| SMILES |
C1=CC2=CC3=C(NC(=O)C(=C3N=C2C=C1)C4=CC=C(O4)CO)O
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|
| InChI |
InChI=1S/C17H12N2O4/c20-8-10-5-6-13(23-10)14-15-11(16(21)19-17(14)22)7-9-3-1-2-4-12(9)18-15/h1-7,20H,8H2,(H2,19,21,22)
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|
| InChIKey |
ANWPIKJRRHBPGC-UHFFFAOYSA-N
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|
| Synonyms |
Chaetominedione; 4-[5-(Hydroxymethyl)-2-furanyl]-1,2,3,5-tetrahydrobenzo[b][1,6]naphthyridine-1,3-dione
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|
| CAS | NA | |
| PubChem CID | 135875885 | |
| 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: | 308.29 | ALogp: | 0.2 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 95.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 23 | QED Weighted: | 0.493 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.895 | MDCK Permeability: | 0.00000814 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.99 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.041 | Plasma Protein Binding (PPB): | 97.37% |
| Volume Distribution (VD): | 0.431 | Fu: | 1.88% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.975 | CYP1A2-substrate: | 0.143 |
| CYP2C19-inhibitor: | 0.151 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.502 | CYP2C9-substrate: | 0.439 |
| CYP2D6-inhibitor: | 0.557 | CYP2D6-substrate: | 0.483 |
| CYP3A4-inhibitor: | 0.512 | CYP3A4-substrate: | 0.165 |
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ADMET: Excretion
| Clearance (CL): | 3.718 | Half-life (T1/2): | 0.605 |
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ADMET: Toxicity
| hERG Blockers: | 0.039 | Human Hepatotoxicity (H-HT): | 0.695 |
| Drug-inuced Liver Injury (DILI): | 0.988 | AMES Toxicity: | 0.073 |
| Rat Oral Acute Toxicity: | 0.195 | Maximum Recommended Daily Dose: | 0.122 |
| Skin Sensitization: | 0.062 | Carcinogencity: | 0.639 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.02 |
| 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 | ||
| ENC003516 |  |
0.391 | D02TJS |  |
0.317 | ||
| ENC000858 |  |
0.379 | D0QV5T |  |
0.299 | ||
| ENC003571 |  |
0.375 | D06TJJ |  |
0.290 | ||
| ENC005446 |  |
0.352 | D0E0OG |  |
0.289 | ||
| ENC005445 |  |
0.352 | D04VKS |  |
0.284 | ||
| ENC003390 |  |
0.337 | D0E3OF |  |
0.284 | ||
| ENC000566 |  |
0.333 | D0Z3DY |  |
0.283 | ||
| ENC004931 |  |
0.330 | D09LDR |  |
0.281 | ||
| ENC000714 |  |
0.329 | D0Z5OV |  |
0.281 | ||
| ENC003736 |  |
0.315 | D0O6IZ |  |
0.281 | ||