NPs Basic Information
|
Name |
Nigirpexin A
|
| Molecular Formula | C15H16O3 | |
| IUPAC Name* |
(3S)-8-hydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydroisochromen-1-one
|
|
| SMILES |
C/C=C/C=C/[C@@H]1CC2=C(C(=C(C=C2)C)O)C(=O)O1
|
|
| InChI |
InChI=1S/C15H16O3/c1-3-4-5-6-12-9-11-8-7-10(2)14(16)13(11)15(17)18-12/h3-8,12,16H,9H2,1-2H3/b4-3+,6-5+/t12-/m1/s1
|
|
| InChIKey |
IOUZLGAJKCJHJT-KANVGOIPSA-N
|
|
| Synonyms |
Nigirpexin A
|
|
| CAS | NA | |
| PubChem CID | 146684394 | |
| 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: | 244.28 | ALogp: | 3.9 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.637 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.671 | MDCK Permeability: | 0.00001840 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.22 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.582 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.177 | Plasma Protein Binding (PPB): | 94.63% |
| Volume Distribution (VD): | 0.742 | Fu: | 5.42% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.942 | CYP1A2-substrate: | 0.93 |
| CYP2C19-inhibitor: | 0.838 | CYP2C19-substrate: | 0.309 |
| CYP2C9-inhibitor: | 0.599 | CYP2C9-substrate: | 0.974 |
| CYP2D6-inhibitor: | 0.863 | CYP2D6-substrate: | 0.918 |
| CYP3A4-inhibitor: | 0.697 | CYP3A4-substrate: | 0.236 |
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ADMET: Excretion
| Clearance (CL): | 7.552 | Half-life (T1/2): | 0.194 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.383 |
| Drug-inuced Liver Injury (DILI): | 0.838 | AMES Toxicity: | 0.491 |
| Rat Oral Acute Toxicity: | 0.498 | Maximum Recommended Daily Dose: | 0.459 |
| Skin Sensitization: | 0.785 | Carcinogencity: | 0.919 |
| Eye Corrosion: | 0.115 | Eye Irritation: | 0.962 |
| Respiratory Toxicity: | 0.73 |
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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 | ||
| ENC004211 |  |
0.485 | D0L1WV |  |
0.253 | ||
| ENC003997 |  |
0.421 | D04JHN |  |
0.236 | ||
| ENC002309 |  |
0.419 | D06XWB |  |
0.235 | ||
| ENC006091 |  |
0.415 | D02NSF |  |
0.231 | ||
| ENC003393 |  |
0.373 | D0H6QU |  |
0.230 | ||
| ENC002082 |  |
0.365 | D0N0OU |  |
0.226 | ||
| ENC000584 |  |
0.365 | D03SKD |  |
0.223 | ||
| ENC003840 |  |
0.365 | D07MGA |  |
0.220 | ||
| ENC000856 |  |
0.365 | D0X3FX |  |
0.216 | ||
| ENC004880 |  |
0.364 | D0X5KF |  |
0.215 | ||