NPs Basic Information
|
Name |
foeniculin K
|
| Molecular Formula | C12H14O3 | |
| IUPAC Name* |
1-(2,4-dihydroxy-3,5-dimethylphenyl)but-2-en-1-one
|
|
| SMILES |
CC=CC(=O)c1cc(C)c(O)c(C)c1O
|
|
| InChI |
InChI=1S/C12H14O3/c1-4-5-10(13)9-6-7(2)11(14)8(3)12(9)15/h4-6,14-15H,1-3H3/b5-4+
|
|
| InChIKey |
NFOYUIJPDGGFQO-SNAWJCMRSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 206.24 | ALogp: | 2.5 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.577 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.719 | MDCK Permeability: | 0.00002000 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.111 | Plasma Protein Binding (PPB): | 98.82% |
| Volume Distribution (VD): | 0.289 | Fu: | 1.38% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.866 | CYP1A2-substrate: | 0.931 |
| CYP2C19-inhibitor: | 0.171 | CYP2C19-substrate: | 0.475 |
| CYP2C9-inhibitor: | 0.163 | CYP2C9-substrate: | 0.53 |
| CYP2D6-inhibitor: | 0.239 | CYP2D6-substrate: | 0.549 |
| CYP3A4-inhibitor: | 0.1 | CYP3A4-substrate: | 0.254 |
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ADMET: Excretion
| Clearance (CL): | 11.96 | Half-life (T1/2): | 0.854 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.248 |
| Drug-inuced Liver Injury (DILI): | 0.138 | AMES Toxicity: | 0.117 |
| Rat Oral Acute Toxicity: | 0.57 | Maximum Recommended Daily Dose: | 0.914 |
| Skin Sensitization: | 0.94 | Carcinogencity: | 0.699 |
| Eye Corrosion: | 0.2 | Eye Irritation: | 0.944 |
| Respiratory Toxicity: | 0.958 |
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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 | ||
| ENC001748 |  |
0.787 | D0T3NY |  |
0.270 | ||
| ENC001498 |  |
0.674 | D05QDC |  |
0.256 | ||
| ENC002528 |  |
0.527 | D0V9EN |  |
0.254 | ||
| ENC001744 |  |
0.480 | D05FTJ |  |
0.236 | ||
| ENC002913 |  |
0.451 | D09EBS |  |
0.233 | ||
| ENC005051 |  |
0.413 | D0L5FY |  |
0.228 | ||
| ENC001445 |  |
0.412 | D0B1IP |  |
0.225 | ||
| ENC001359 |  |
0.400 | D0Y7PG |  |
0.224 | ||
| ENC002391 |  |
0.396 | D0H2ZW |  |
0.220 | ||
| ENC002336 |  |
0.396 | D01WJL |  |
0.214 | ||