NPs Basic Information
|
Name |
foeniculin J
|
| Molecular Formula | C12H18O3 | |
| IUPAC Name* |
2-ethyl-6-hydroxy-5,7-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-3-one
|
|
| SMILES |
CCC1OC2=C(CC(C)C(O)C2C)C1=O
|
|
| InChI |
InChI=1S/C12H18O3/c1-4-9-11(14)8-5-6(2)10(13)7(3)12(8)15-9/h6-7,9-10,13H,4-5H2,1-3H3/t6-,7-,9-,10+/m0/s1
|
|
| InChIKey |
OBBAXWFMEKVEEG-ZRUAGYDASA-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: | 210.27 | ALogp: | 1.7 |
| 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: | 0.722 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.655 | MDCK Permeability: | 0.00001700 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.027 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.007 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.627 | Plasma Protein Binding (PPB): | 96.30% |
| Volume Distribution (VD): | 1.467 | Fu: | 4.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.252 | CYP1A2-substrate: | 0.934 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.867 |
| CYP2C9-inhibitor: | 0.046 | CYP2C9-substrate: | 0.858 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.537 |
| CYP3A4-inhibitor: | 0.024 | CYP3A4-substrate: | 0.31 |
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ADMET: Excretion
| Clearance (CL): | 13.258 | Half-life (T1/2): | 0.472 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.903 |
| Drug-inuced Liver Injury (DILI): | 0.959 | AMES Toxicity: | 0.051 |
| Rat Oral Acute Toxicity: | 0.374 | Maximum Recommended Daily Dose: | 0.097 |
| Skin Sensitization: | 0.172 | Carcinogencity: | 0.297 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.944 |
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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 | ||
| ENC004875 |  |
0.600 | D0K7LU |  |
0.219 | ||
| ENC004874 |  |
0.600 | D0S3WH |  |
0.215 | ||
| ENC004873 |  |
0.600 | D03KXY |  |
0.214 | ||
| ENC004876 |  |
0.600 | D06WTZ |  |
0.212 | ||
| ENC002880 |  |
0.360 | D0H0ND |  |
0.208 | ||
| ENC003160 |  |
0.323 | D0W2EK |  |
0.207 | ||
| ENC004872 |  |
0.313 | D00HCQ |  |
0.200 | ||
| ENC004877 |  |
0.311 | D0R2KF |  |
0.197 | ||
| ENC004882 |  |
0.311 | D0CL9S |  |
0.194 | ||
| ENC004515 |  |
0.300 | D05OQJ |  |
0.194 | ||