NPs Basic Information
|
Name |
Foeniculin C
|
| Molecular Formula | C11H16O5 | |
| IUPAC Name* |
6-(2,3-dihydroxybutan-2-yl)-4-methoxy-3-methylpyran-2-one
|
|
| SMILES |
COc1cc(C(C)(O)C(C)O)oc(=O)c1C
|
|
| InChI |
InChI=1S/C11H16O5/c1-6-8(15-4)5-9(16-10(6)13)11(3,14)7(2)12/h5,7,12,14H,1-4H3/t7-,11-/m1/s1
|
|
| InChIKey |
KGLUETJLHJLXCC-RDDDGLTNSA-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: | 228.24 | ALogp: | 0.5 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.805 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.848 | MDCK Permeability: | 0.00006480 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.102 |
| Human Intestinal Absorption (HIA): | 0.024 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.463 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.575 | Plasma Protein Binding (PPB): | 47.49% |
| Volume Distribution (VD): | 0.911 | Fu: | 44.34% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.076 | CYP1A2-substrate: | 0.92 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.857 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.437 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.583 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.317 |
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ADMET: Excretion
| Clearance (CL): | 6.018 | Half-life (T1/2): | 0.65 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.588 |
| Drug-inuced Liver Injury (DILI): | 0.597 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.036 | Maximum Recommended Daily Dose: | 0.018 |
| Skin Sensitization: | 0.055 | Carcinogencity: | 0.022 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.084 |
| Respiratory Toxicity: | 0.009 |
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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 | ||
| ENC005951 |  |
1.000 | D09GYT |  |
0.266 | ||
| ENC005950 |  |
1.000 | D0L5FY |  |
0.238 | ||
| ENC004633 |  |
0.667 | D05QDC |  |
0.235 | ||
| ENC004941 |  |
0.569 | D0E9CD |  |
0.224 | ||
| ENC002736 |  |
0.569 | D06GCK |  |
0.222 | ||
| ENC002477 |  |
0.537 | D09PJX |  |
0.221 | ||
| ENC004917 |  |
0.500 | D0G4KG |  |
0.221 | ||
| ENC004940 |  |
0.500 | D06REO |  |
0.220 | ||
| ENC004634 |  |
0.492 | D05VIX |  |
0.219 | ||
| ENC004939 |  |
0.473 | D02XJY |  |
0.216 | ||