NPs Basic Information
|
Name |
Lachnochromonin F
|
| Molecular Formula | C16H20O4 | |
| IUPAC Name* |
2-(3-hydroxybutan-2-yl)-7-methoxy-3,8-dimethylchromen-4-one
|
|
| SMILES |
CC1=C(C=CC2=C1OC(=C(C2=O)C)C(C)C(C)O)OC
|
|
| InChI |
InChI=1S/C16H20O4/c1-8(11(4)17)15-10(3)14(18)12-6-7-13(19-5)9(2)16(12)20-15/h6-8,11,17H,1-5H3
|
|
| InChIKey |
YGAYZXHMFQJVAP-UHFFFAOYSA-N
|
|
| Synonyms |
Lachnochromonin F; J3.646.100D
|
|
| CAS | NA | |
| PubChem CID | 132574800 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 276.33 | ALogp: | 2.6 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.928 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.697 | MDCK Permeability: | 0.00001740 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.088 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.14 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.23 | Plasma Protein Binding (PPB): | 89.50% |
| Volume Distribution (VD): | 1.031 | Fu: | 7.15% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.863 | CYP1A2-substrate: | 0.968 |
| CYP2C19-inhibitor: | 0.515 | CYP2C19-substrate: | 0.907 |
| CYP2C9-inhibitor: | 0.272 | CYP2C9-substrate: | 0.749 |
| CYP2D6-inhibitor: | 0.064 | CYP2D6-substrate: | 0.675 |
| CYP3A4-inhibitor: | 0.184 | CYP3A4-substrate: | 0.682 |
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ADMET: Excretion
| Clearance (CL): | 5.345 | Half-life (T1/2): | 0.304 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.821 |
| Drug-inuced Liver Injury (DILI): | 0.969 | AMES Toxicity: | 0.335 |
| Rat Oral Acute Toxicity: | 0.198 | Maximum Recommended Daily Dose: | 0.068 |
| Skin Sensitization: | 0.129 | Carcinogencity: | 0.747 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.027 |
| Respiratory Toxicity: | 0.186 |
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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 | ||
| ENC005099 |  |
0.733 | D0O6KE |  |
0.305 | ||
| ENC002605 |  |
0.554 | D09GYT |  |
0.292 | ||
| ENC004941 |  |
0.460 | D0FA2O |  |
0.282 | ||
| ENC005100 |  |
0.423 | D0G4KG |  |
0.277 | ||
| ENC004634 |  |
0.370 | D0L5FY |  |
0.276 | ||
| ENC002737 |  |
0.364 | D06REO |  |
0.258 | ||
| ENC005688 |  |
0.363 | D06GCK |  |
0.258 | ||
| ENC005716 |  |
0.362 | D0QD1G |  |
0.257 | ||
| ENC005717 |  |
0.362 | D0G5UB |  |
0.256 | ||
| ENC001953 |  |
0.355 | D0Z1WA |  |
0.250 | ||