NPs Basic Information
|
Name |
foeniculin I
|
| Molecular Formula | C12H14O3 | |
| IUPAC Name* |
2-ethyl-6-hydroxy-5,7-dimethyl-1-benzofuran-3-one
|
|
| SMILES |
CCC1Oc2c(cc(C)c(O)c2C)C1=O
|
|
| InChI |
InChI=1S/C12H14O3/c1-4-9-11(14)8-5-6(2)10(13)7(3)12(8)15-9/h5,9,13H,4H2,1-3H3/t9-/m0/s1
|
|
| InChIKey |
RNOCIFCIXNJDII-VIFPVBQESA-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: | 2.4 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.767 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.748 | MDCK Permeability: | 0.00001960 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.029 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.066 | Plasma Protein Binding (PPB): | 98.80% |
| Volume Distribution (VD): | 0.445 | Fu: | 3.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.968 | CYP1A2-substrate: | 0.948 |
| CYP2C19-inhibitor: | 0.141 | CYP2C19-substrate: | 0.552 |
| CYP2C9-inhibitor: | 0.489 | CYP2C9-substrate: | 0.535 |
| CYP2D6-inhibitor: | 0.325 | CYP2D6-substrate: | 0.588 |
| CYP3A4-inhibitor: | 0.14 | CYP3A4-substrate: | 0.23 |
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ADMET: Excretion
| Clearance (CL): | 14.662 | Half-life (T1/2): | 0.751 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.886 |
| Drug-inuced Liver Injury (DILI): | 0.973 | AMES Toxicity: | 0.261 |
| Rat Oral Acute Toxicity: | 0.393 | Maximum Recommended Daily Dose: | 0.485 |
| Skin Sensitization: | 0.888 | Carcinogencity: | 0.418 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.403 |
| Respiratory Toxicity: | 0.531 |
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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 | ||
| ENC004363 |  |
0.390 | D09EBS |  |
0.264 | ||
| ENC004382 |  |
0.383 | D0FA2O |  |
0.261 | ||
| ENC001498 |  |
0.377 | D0S5CH |  |
0.232 | ||
| ENC004364 |  |
0.361 | D0N0OU |  |
0.222 | ||
| ENC003279 |  |
0.356 | D01PZD |  |
0.213 | ||
| ENC004879 |  |
0.339 | D06XZW |  |
0.212 | ||
| ENC002799 |  |
0.339 | D0L5FY |  |
0.210 | ||
| ENC005230 |  |
0.333 | D0O6KE |  |
0.207 | ||
| ENC004789 |  |
0.333 | D0J8ZA |  |
0.205 | ||
| ENC002336 |  |
0.333 | D0P1FO |  |
0.195 | ||