NPs Basic Information
|
Name |
Phochrodine A
|
| Molecular Formula | C14H11NO4 | |
| IUPAC Name* |
8-hydroxy-2-methyl-5H-chromeno[4,3-b]pyridine-10-carboxylic acid
|
|
| SMILES |
CC1=NC2=C(COC3=CC(=CC(=C32)C(=O)O)O)C=C1
|
|
| InChI |
InChI=1S/C14H11NO4/c1-7-2-3-8-6-19-11-5-9(16)4-10(14(17)18)12(11)13(8)15-7/h2-5,16H,6H2,1H3,(H,17,18)
|
|
| InChIKey |
WNAGJVOBKCGVEO-UHFFFAOYSA-N
|
|
| Synonyms |
Phochrodine A
|
|
| CAS | NA | |
| PubChem CID | 146684261 | |
| 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: | 257.24 | ALogp: | 1.6 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.82 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.164 | MDCK Permeability: | 0.00000753 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.07 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.041 | Plasma Protein Binding (PPB): | 92.95% |
| Volume Distribution (VD): | 0.54 | Fu: | 3.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.086 | CYP1A2-substrate: | 0.302 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.052 |
| CYP2C9-inhibitor: | 0.073 | CYP2C9-substrate: | 0.085 |
| CYP2D6-inhibitor: | 0.063 | CYP2D6-substrate: | 0.148 |
| CYP3A4-inhibitor: | 0.106 | CYP3A4-substrate: | 0.114 |
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ADMET: Excretion
| Clearance (CL): | 3.919 | Half-life (T1/2): | 0.754 |
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ADMET: Toxicity
| hERG Blockers: | 0.06 | Human Hepatotoxicity (H-HT): | 0.588 |
| Drug-inuced Liver Injury (DILI): | 0.98 | AMES Toxicity: | 0.053 |
| Rat Oral Acute Toxicity: | 0.103 | Maximum Recommended Daily Dose: | 0.046 |
| Skin Sensitization: | 0.067 | Carcinogencity: | 0.282 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.201 |
| Respiratory Toxicity: | 0.518 |
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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 | ||
| ENC004181 |  |
0.787 | D07JGT |  |
0.338 | ||
| ENC004182 |  |
0.758 | D0G5UB |  |
0.314 | ||
| ENC004183 |  |
0.632 | D07MGA |  |
0.310 | ||
| ENC003735 |  |
0.400 | D08LFZ |  |
0.308 | ||
| ENC000664 |  |
0.358 | D01WJL |  |
0.302 | ||
| ENC003862 |  |
0.351 | D0C4YC |  |
0.302 | ||
| ENC005347 |  |
0.350 | D07HBX |  |
0.290 | ||
| ENC000097 |  |
0.344 | D05GPO |  |
0.278 | ||
| ENC003863 |  |
0.338 | D09SOA |  |
0.272 | ||
| ENC005028 |  |
0.338 | D00KRE |  |
0.270 | ||