NPs Basic Information
|
Name |
Phochrodine B
|
| Molecular Formula | C15H13NO4 | |
| IUPAC Name* |
methyl 8-hydroxy-2-methyl-5H-chromeno[4,3-b]pyridine-10-carboxylate
|
|
| SMILES |
CC1=NC2=C(COC3=CC(=CC(=C32)C(=O)OC)O)C=C1
|
|
| InChI |
InChI=1S/C15H13NO4/c1-8-3-4-9-7-20-12-6-10(17)5-11(15(18)19-2)13(12)14(9)16-8/h3-6,17H,7H2,1-2H3
|
|
| InChIKey |
RJCZWPLQZOVKMY-UHFFFAOYSA-N
|
|
| Synonyms |
Phochrodine B
|
|
| CAS | NA | |
| PubChem CID | 146684262 | |
| 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: | 271.27 | ALogp: | 2.0 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 68.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.806 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.717 | MDCK Permeability: | 0.00001770 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.134 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.22 | Plasma Protein Binding (PPB): | 94.86% |
| Volume Distribution (VD): | 0.598 | Fu: | 3.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.945 | CYP1A2-substrate: | 0.882 |
| CYP2C19-inhibitor: | 0.436 | CYP2C19-substrate: | 0.094 |
| CYP2C9-inhibitor: | 0.387 | CYP2C9-substrate: | 0.765 |
| CYP2D6-inhibitor: | 0.468 | CYP2D6-substrate: | 0.853 |
| CYP3A4-inhibitor: | 0.856 | CYP3A4-substrate: | 0.196 |
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ADMET: Excretion
| Clearance (CL): | 12.27 | Half-life (T1/2): | 0.578 |
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ADMET: Toxicity
| hERG Blockers: | 0.069 | Human Hepatotoxicity (H-HT): | 0.182 |
| Drug-inuced Liver Injury (DILI): | 0.733 | AMES Toxicity: | 0.44 |
| Rat Oral Acute Toxicity: | 0.071 | Maximum Recommended Daily Dose: | 0.41 |
| Skin Sensitization: | 0.08 | Carcinogencity: | 0.188 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.31 |
| Respiratory Toxicity: | 0.389 |
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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 | ||
| ENC004180 |  |
0.787 | D07MGA |  |
0.315 | ||
| ENC004182 |  |
0.697 | D07JGT |  |
0.291 | ||
| ENC004183 |  |
0.562 | D0G5UB |  |
0.275 | ||
| ENC002462 |  |
0.381 | D05GPO |  |
0.270 | ||
| ENC002106 |  |
0.373 | D04UTT |  |
0.264 | ||
| ENC005295 |  |
0.373 | D0H2ZW |  |
0.258 | ||
| ENC003547 |  |
0.360 | D02PMO |  |
0.246 | ||
| ENC005932 |  |
0.360 | D0Z4XW |  |
0.243 | ||
| ENC003863 |  |
0.358 | D0DJ1B |  |
0.241 | ||
| ENC000936 |  |
0.348 | D0Z7KE |  |
0.238 | ||