NPs Basic Information
|
Name |
Nigirpexin B
|
| Molecular Formula | C15H18O2 | |
| IUPAC Name* |
(3S)-7-methyl-3-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydro-1H-isochromen-6-ol
|
|
| SMILES |
C/C=C/C=C/[C@@H]1CC2=C(CO1)C=C(C(=C2)O)C
|
|
| InChI |
InChI=1S/C15H18O2/c1-3-4-5-6-14-8-12-9-15(16)11(2)7-13(12)10-17-14/h3-7,9,14,16H,8,10H2,1-2H3/b4-3+,6-5+/t14-/m1/s1
|
|
| InChIKey |
GRASXUWVZNVMSS-VCEDPINUSA-N
|
|
| Synonyms |
Nigirpexin B
|
|
| CAS | NA | |
| PubChem CID | 146684395 | |
| 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: | 230.3 | ALogp: | 3.2 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 29.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.777 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.687 | MDCK Permeability: | 0.00002700 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.658 |
| 30% Bioavailability (F30%): | 0.997 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.1 | Plasma Protein Binding (PPB): | 83.29% |
| Volume Distribution (VD): | 0.68 | Fu: | 15.38% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.718 | CYP1A2-substrate: | 0.947 |
| CYP2C19-inhibitor: | 0.467 | CYP2C19-substrate: | 0.694 |
| CYP2C9-inhibitor: | 0.139 | CYP2C9-substrate: | 0.921 |
| CYP2D6-inhibitor: | 0.869 | CYP2D6-substrate: | 0.936 |
| CYP3A4-inhibitor: | 0.205 | CYP3A4-substrate: | 0.322 |
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ADMET: Excretion
| Clearance (CL): | 9.458 | Half-life (T1/2): | 0.427 |
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ADMET: Toxicity
| hERG Blockers: | 0.036 | Human Hepatotoxicity (H-HT): | 0.197 |
| Drug-inuced Liver Injury (DILI): | 0.537 | AMES Toxicity: | 0.737 |
| Rat Oral Acute Toxicity: | 0.058 | Maximum Recommended Daily Dose: | 0.946 |
| Skin Sensitization: | 0.91 | Carcinogencity: | 0.878 |
| Eye Corrosion: | 0.139 | Eye Irritation: | 0.976 |
| Respiratory Toxicity: | 0.587 |
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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 | ||
| ENC004210 |  |
0.485 | D0P1FO |  |
0.191 | ||
| ENC004212 |  |
0.408 | D06GIP |  |
0.185 | ||
| ENC004049 |  |
0.324 | D03XES |  |
0.183 | ||
| ENC005503 |  |
0.319 | D03DJL |  |
0.182 | ||
| ENC003840 |  |
0.313 | D0O1UZ |  |
0.181 | ||
| ENC001748 |  |
0.310 | D06XWB |  |
0.181 | ||
| ENC002528 |  |
0.310 | D0H6QU |  |
0.180 | ||
| ENC002142 |  |
0.300 | D0W6DG |  |
0.178 | ||
| ENC003396 |  |
0.292 | D0S5CH |  |
0.177 | ||
| ENC004624 |  |
0.290 | D04JHN |  |
0.174 | ||