NPs Basic Information
|
Name |
Musaone B
|
| Molecular Formula | C14H18O3 | |
| IUPAC Name* |
8-ethyl-7-hydroxy-2-propyl-2,3-dihydrochromen-4-one
|
|
| SMILES |
CCCC1CC(=O)c2ccc(O)c(CC)c2O1
|
|
| InChI |
InChI=1S/C14H18O3/c1-3-5-9-8-13(16)11-6-7-12(15)10(4-2)14(11)17-9/h6-7,9,15H,3-5,8H2,1-2H3/t9-/m1/s1
|
|
| InChIKey |
YXRKOKCXPQJNPL-SECBINFHSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 234.29 | ALogp: | 3.1 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.863 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.543 | MDCK Permeability: | 0.00002380 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.001 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.367 | Plasma Protein Binding (PPB): | 94.90% |
| Volume Distribution (VD): | 0.345 | Fu: | 4.54% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.926 | CYP1A2-substrate: | 0.843 |
| CYP2C19-inhibitor: | 0.786 | CYP2C19-substrate: | 0.245 |
| CYP2C9-inhibitor: | 0.542 | CYP2C9-substrate: | 0.793 |
| CYP2D6-inhibitor: | 0.864 | CYP2D6-substrate: | 0.795 |
| CYP3A4-inhibitor: | 0.249 | CYP3A4-substrate: | 0.207 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 9.516 | Half-life (T1/2): | 0.465 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.137 |
| Drug-inuced Liver Injury (DILI): | 0.25 | AMES Toxicity: | 0.165 |
| Rat Oral Acute Toxicity: | 0.404 | Maximum Recommended Daily Dose: | 0.595 |
| Skin Sensitization: | 0.472 | Carcinogencity: | 0.757 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.241 |
| Respiratory Toxicity: | 0.489 |
——————————————————————————————————————————
*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 | ||
| ENC004568 |  |
0.500 | D04JHN |  |
0.259 | ||
| ENC004979 |  |
0.386 | D02NSF |  |
0.253 | ||
| ENC004507 |  |
0.357 | D03DJL |  |
0.252 | ||
| ENC004179 |  |
0.355 | D0N1WU |  |
0.247 | ||
| ENC005781 |  |
0.352 | D0YF3X |  |
0.247 | ||
| ENC002309 |  |
0.349 | D07MGA |  |
0.241 | ||
| ENC002572 |  |
0.347 | D0X3FX |  |
0.237 | ||
| ENC002573 |  |
0.347 | D0L7AS |  |
0.235 | ||
| ENC002310 |  |
0.333 | D03YVO |  |
0.235 | ||
| ENC003320 |  |
0.333 | D0R9EQ |  |
0.232 | ||