NPs Basic Information
|
Name |
lachnochromonin E
|
| Molecular Formula | C15H18O3 | |
| IUPAC Name* |
2-butan-2-yl-6-hydroxy-3,8-dimethylchromen-4-one
|
|
| SMILES |
CCC(C)c1oc2c(C)cc(O)cc2c(=O)c1C
|
|
| InChI |
InChI=1S/C15H18O3/c1-5-8(2)14-10(4)13(17)12-7-11(16)6-9(3)15(12)18-14/h6-8,16H,5H2,1-4H3
|
|
| InChIKey |
NSDDHXICCQPONH-UHFFFAOYSA-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: | 246.31 | ALogp: | 3.6 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 50.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.857 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.704 | MDCK Permeability: | 0.00001670 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.077 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.442 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.088 | Plasma Protein Binding (PPB): | 96.37% |
| Volume Distribution (VD): | 0.834 | Fu: | 3.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.974 | CYP1A2-substrate: | 0.95 |
| CYP2C19-inhibitor: | 0.841 | CYP2C19-substrate: | 0.528 |
| CYP2C9-inhibitor: | 0.724 | CYP2C9-substrate: | 0.684 |
| CYP2D6-inhibitor: | 0.62 | CYP2D6-substrate: | 0.634 |
| CYP3A4-inhibitor: | 0.673 | CYP3A4-substrate: | 0.38 |
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ADMET: Excretion
| Clearance (CL): | 5.035 | Half-life (T1/2): | 0.577 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.759 |
| Drug-inuced Liver Injury (DILI): | 0.956 | AMES Toxicity: | 0.256 |
| Rat Oral Acute Toxicity: | 0.234 | Maximum Recommended Daily Dose: | 0.872 |
| Skin Sensitization: | 0.343 | Carcinogencity: | 0.316 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.718 |
| Respiratory Toxicity: | 0.871 |
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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 | ||
| ENC002605 |  |
0.655 | D0FA2O |  |
0.338 | ||
| ENC005099 |  |
0.571 | D0O6KE |  |
0.293 | ||
| ENC005178 |  |
0.433 | D0G5UB |  |
0.256 | ||
| ENC002326 |  |
0.429 | D0JO3U |  |
0.250 | ||
| ENC005179 |  |
0.424 | D0G4KG |  |
0.247 | ||
| ENC003428 |  |
0.423 | D09EBS |  |
0.238 | ||
| ENC006097 |  |
0.414 | D0Z1WA |  |
0.235 | ||
| ENC000711 |  |
0.403 | D0L5FY |  |
0.233 | ||
| ENC005802 |  |
0.391 | D07UXP |  |
0.232 | ||
| ENC001617 |  |
0.387 | D0K4MH |  |
0.230 | ||