NPs Basic Information
|
Name |
Phochrodine C
|
| Molecular Formula | C15H13NO4 | |
| IUPAC Name* |
8-methoxy-2-methyl-5H-chromeno[4,3-b]pyridine-10-carboxylic acid
|
|
| SMILES |
CC1=NC2=C(COC3=CC(=CC(=C32)C(=O)O)OC)C=C1
|
|
| InChI |
InChI=1S/C15H13NO4/c1-8-3-4-9-7-20-12-6-10(19-2)5-11(15(17)18)13(12)14(9)16-8/h3-6H,7H2,1-2H3,(H,17,18)
|
|
| InChIKey |
CYRPVVBDNZXRMF-UHFFFAOYSA-N
|
|
| Synonyms |
Phochrodine C
|
|
| CAS | NA | |
| PubChem CID | 146684263 | |
| 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: | 0.906 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.948 | MDCK Permeability: | 0.00001090 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.083 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.096 | Plasma Protein Binding (PPB): | 93.70% |
| Volume Distribution (VD): | 0.465 | Fu: | 2.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.099 | CYP1A2-substrate: | 0.85 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.107 | CYP2C9-substrate: | 0.121 |
| CYP2D6-inhibitor: | 0.068 | CYP2D6-substrate: | 0.179 |
| CYP3A4-inhibitor: | 0.082 | CYP3A4-substrate: | 0.137 |
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ADMET: Excretion
| Clearance (CL): | 2.711 | Half-life (T1/2): | 0.589 |
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ADMET: Toxicity
| hERG Blockers: | 0.085 | Human Hepatotoxicity (H-HT): | 0.702 |
| Drug-inuced Liver Injury (DILI): | 0.981 | AMES Toxicity: | 0.084 |
| Rat Oral Acute Toxicity: | 0.121 | Maximum Recommended Daily Dose: | 0.051 |
| Skin Sensitization: | 0.044 | Carcinogencity: | 0.467 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.183 |
| Respiratory Toxicity: | 0.307 |
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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 |  |
0.758 | D07JGT |  |
0.342 | ||
| ENC004181 |  |
0.697 | D0G5UB |  |
0.318 | ||
| ENC004183 |  |
0.652 | D0DJ1B |  |
0.304 | ||
| ENC005295 |  |
0.392 | D05GPO |  |
0.283 | ||
| ENC003661 |  |
0.390 | D0R1RS |  |
0.276 | ||
| ENC001085 |  |
0.364 | D07MGA |  |
0.272 | ||
| ENC003543 |  |
0.345 | D05CKR |  |
0.268 | ||
| ENC002517 |  |
0.341 | D08LFZ |  |
0.265 | ||
| ENC004644 |  |
0.337 | D04UTT |  |
0.264 | ||
| ENC001896 |  |
0.333 | D09SOA |  |
0.262 | ||