NPs Basic Information
|
Name |
Foeniculin A
|
| Molecular Formula | C13H16O5 | |
| IUPAC Name* |
3-(4-methoxy-5-methyl-6-oxopyran-2-yl)but-2-enylacetate
|
|
| SMILES |
COc1cc(C(C)=CCOC(C)=O)oc(=O)c1C
|
|
| InChI |
InChI=1S/C13H16O5/c1-8(5-6-17-10(3)14)11-7-12(16-4)9(2)13(15)18-11/h5,7H,6H2,1-4H3/b8-5+
|
|
| InChIKey |
LYDCNQSNUWXXIS-VMPITWQZSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 252.27 | ALogp: | 1.9 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.77 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.623 | MDCK Permeability: | 0.00002540 |
| Pgp-inhibitor: | 0.704 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.962 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.764 | Plasma Protein Binding (PPB): | 63.60% |
| Volume Distribution (VD): | 1.167 | Fu: | 49.27% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.954 | CYP1A2-substrate: | 0.754 |
| CYP2C19-inhibitor: | 0.867 | CYP2C19-substrate: | 0.575 |
| CYP2C9-inhibitor: | 0.323 | CYP2C9-substrate: | 0.721 |
| CYP2D6-inhibitor: | 0.034 | CYP2D6-substrate: | 0.765 |
| CYP3A4-inhibitor: | 0.102 | CYP3A4-substrate: | 0.355 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.657 | Half-life (T1/2): | 0.807 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.057 | Human Hepatotoxicity (H-HT): | 0.787 |
| Drug-inuced Liver Injury (DILI): | 0.598 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.03 | Maximum Recommended Daily Dose: | 0.039 |
| Skin Sensitization: | 0.9 | Carcinogencity: | 0.497 |
| Eye Corrosion: | 0.16 | Eye Irritation: | 0.699 |
| Respiratory Toxicity: | 0.025 |
——————————————————————————————————————————
*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 | ||
| ENC003510 |  |
0.660 | D0B1IP |  |
0.311 | ||
| ENC003261 |  |
0.636 | D05QDC |  |
0.287 | ||
| ENC001650 |  |
0.635 | D0L5FY |  |
0.247 | ||
| ENC002754 |  |
0.621 | D0O6KE |  |
0.240 | ||
| ENC003181 |  |
0.603 | D02DKD |  |
0.231 | ||
| ENC002477 |  |
0.579 | D04FBR |  |
0.227 | ||
| ENC005948 |  |
0.548 | D0Q6DX |  |
0.225 | ||
| ENC004630 |  |
0.548 | D0Q0PR |  |
0.219 | ||
| ENC004632 |  |
0.548 | D0G4KG |  |
0.217 | ||
| ENC004631 |  |
0.548 | D0Q9HF |  |
0.217 | ||