NPs Basic Information
|
Name |
Phochrodine D
|
| Molecular Formula | C15H13NO5 | |
| IUPAC Name* |
7-hydroxy-8-methoxy-2-methyl-5H-chromeno[4,3-b]pyridine-10-carboxylic acid
|
|
| SMILES |
CC1=NC2=C(COC3=C2C(=CC(=C3O)OC)C(=O)O)C=C1
|
|
| InChI |
InChI=1S/C15H13NO5/c1-7-3-4-8-6-21-14-11(12(8)16-7)9(15(18)19)5-10(20-2)13(14)17/h3-5,17H,6H2,1-2H3,(H,18,19)
|
|
| InChIKey |
SQENGMNHWKNGES-UHFFFAOYSA-N
|
|
| Synonyms |
Phochrodine D
|
|
| CAS | NA | |
| PubChem CID | 146684264 | |
| 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: | 287.27 | ALogp: | 1.6 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 88.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.882 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.109 | MDCK Permeability: | 0.00001110 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.03 | Plasma Protein Binding (PPB): | 94.51% |
| Volume Distribution (VD): | 0.415 | Fu: | 3.38% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.05 | CYP1A2-substrate: | 0.873 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.065 | CYP2C9-substrate: | 0.076 |
| CYP2D6-inhibitor: | 0.031 | CYP2D6-substrate: | 0.147 |
| CYP3A4-inhibitor: | 0.044 | CYP3A4-substrate: | 0.138 |
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ADMET: Excretion
| Clearance (CL): | 1.858 | Half-life (T1/2): | 0.813 |
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ADMET: Toxicity
| hERG Blockers: | 0.097 | Human Hepatotoxicity (H-HT): | 0.507 |
| Drug-inuced Liver Injury (DILI): | 0.981 | AMES Toxicity: | 0.066 |
| Rat Oral Acute Toxicity: | 0.186 | Maximum Recommended Daily Dose: | 0.036 |
| Skin Sensitization: | 0.07 | Carcinogencity: | 0.447 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.061 |
| Respiratory Toxicity: | 0.384 |
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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 | ||
| ENC004182 |  |
0.652 | D07JGT |  |
0.333 | ||
| ENC004180 |  |
0.632 | D0G5UB |  |
0.297 | ||
| ENC004181 |  |
0.562 | D07MGA |  |
0.293 | ||
| ENC005028 |  |
0.366 | D0C4YC |  |
0.279 | ||
| ENC004956 |  |
0.360 | D01WJL |  |
0.279 | ||
| ENC002148 |  |
0.356 | D06GCK |  |
0.270 | ||
| ENC004954 |  |
0.356 | D0A5SE |  |
0.269 | ||
| ENC004955 |  |
0.356 | D0QD1G |  |
0.268 | ||
| ENC003863 |  |
0.349 | D0E6OC |  |
0.263 | ||
| ENC000296 |  |
0.343 | D04UTT |  |
0.259 | ||