NPs Basic Information
|
Name |
Foeniculin B
|
| Molecular Formula | C13H18O5 | |
| IUPAC Name* |
3-(4-methoxy-5-methyl-6-oxopyran-2-yl)butylacetate
|
|
| SMILES |
COc1cc(C(C)CCOC(C)=O)oc(=O)c1C
|
|
| InChI |
InChI=1S/C13H18O5/c1-8(5-6-17-10(3)14)11-7-12(16-4)9(2)13(15)18-11/h7-8H,5-6H2,1-4H3/t8-/m0/s1
|
|
| InChIKey |
IFUCLADIXFCVIQ-QMMMGPOBSA-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: | 254.28 | ALogp: | 2.0 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.756 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.609 | MDCK Permeability: | 0.00004670 |
| Pgp-inhibitor: | 0.398 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.974 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.955 | Plasma Protein Binding (PPB): | 79.50% |
| Volume Distribution (VD): | 0.856 | Fu: | 33.82% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.895 | CYP1A2-substrate: | 0.76 |
| CYP2C19-inhibitor: | 0.853 | CYP2C19-substrate: | 0.704 |
| CYP2C9-inhibitor: | 0.421 | CYP2C9-substrate: | 0.695 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.645 |
| CYP3A4-inhibitor: | 0.107 | CYP3A4-substrate: | 0.517 |
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ADMET: Excretion
| Clearance (CL): | 4.372 | Half-life (T1/2): | 0.565 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.62 |
| Drug-inuced Liver Injury (DILI): | 0.803 | AMES Toxicity: | 0.028 |
| Rat Oral Acute Toxicity: | 0.039 | Maximum Recommended Daily Dose: | 0.072 |
| Skin Sensitization: | 0.341 | Carcinogencity: | 0.081 |
| Eye Corrosion: | 0.043 | Eye Irritation: | 0.514 |
| Respiratory Toxicity: | 0.03 |
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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 | ||
| ENC004940 |  |
0.660 | D0O6KE |  |
0.308 | ||
| ENC004917 |  |
0.660 | D0L5FY |  |
0.293 | ||
| ENC005947 |  |
0.548 | D0Q9HF |  |
0.281 | ||
| ENC004941 |  |
0.526 | D0B1IP |  |
0.269 | ||
| ENC004939 |  |
0.517 | D05QDC |  |
0.244 | ||
| ENC004634 |  |
0.508 | D06REO |  |
0.244 | ||
| ENC006099 |  |
0.507 | D02XJY |  |
0.244 | ||
| ENC004632 |  |
0.500 | D0I5HV |  |
0.238 | ||
| ENC002477 |  |
0.475 | D09PJX |  |
0.231 | ||
| ENC001650 |  |
0.466 | D02DKD |  |
0.231 | ||