NPs Basic Information
|
Name |
lachnochromonin D
|
| Molecular Formula | C16H20O3 | |
| IUPAC Name* |
2-butan-2-yl-7-methoxy-3,8-dimethylchromen-4-one
|
|
| SMILES |
CCC(C)c1oc2c(C)c(OC)ccc2c(=O)c1C
|
|
| InChI |
InChI=1S/C16H20O3/c1-6-9(2)15-11(4)14(17)12-7-8-13(18-5)10(3)16(12)19-15/h7-9H,6H2,1-5H3
|
|
| InChIKey |
DFHSLGXIFRYTEJ-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: | 260.33 | ALogp: | 3.9 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 39.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.811 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.664 | MDCK Permeability: | 0.00002100 |
| Pgp-inhibitor: | 0.086 | Pgp-substrate: | 0.049 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.482 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.097 | Plasma Protein Binding (PPB): | 96.25% |
| Volume Distribution (VD): | 1.424 | Fu: | 3.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.935 | CYP1A2-substrate: | 0.971 |
| CYP2C19-inhibitor: | 0.894 | CYP2C19-substrate: | 0.875 |
| CYP2C9-inhibitor: | 0.825 | CYP2C9-substrate: | 0.816 |
| CYP2D6-inhibitor: | 0.241 | CYP2D6-substrate: | 0.866 |
| CYP3A4-inhibitor: | 0.596 | CYP3A4-substrate: | 0.754 |
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ADMET: Excretion
| Clearance (CL): | 4.301 | Half-life (T1/2): | 0.217 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.778 |
| Drug-inuced Liver Injury (DILI): | 0.963 | AMES Toxicity: | 0.445 |
| Rat Oral Acute Toxicity: | 0.38 | Maximum Recommended Daily Dose: | 0.229 |
| Skin Sensitization: | 0.206 | Carcinogencity: | 0.635 |
| Eye Corrosion: | 0.011 | Eye Irritation: | 0.402 |
| Respiratory Toxicity: | 0.789 |
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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 |  |
0.737 | D0O6KE |  |
0.312 | ||
| ENC003428 |  |
0.733 | D0FA2O |  |
0.289 | ||
| ENC005100 |  |
0.571 | D0G4KG |  |
0.284 | ||
| ENC001413 |  |
0.375 | D0F4ZY |  |
0.255 | ||
| ENC005688 |  |
0.372 | D06GCK |  |
0.250 | ||
| ENC002326 |  |
0.368 | D09GYT |  |
0.247 | ||
| ENC001953 |  |
0.365 | D08SKH |  |
0.244 | ||
| ENC005716 |  |
0.353 | D07JGT |  |
0.244 | ||
| ENC005717 |  |
0.353 | D0C6DT |  |
0.242 | ||
| ENC006099 |  |
0.351 | D01XNB |  |
0.242 | ||