NPs Basic Information
|
Name |
4H-1-benzopyran-4-ne,5,8-dihydroxy-2-methyl
|
| Molecular Formula | C11H10O4 | |
| IUPAC Name* |
5-hydroxy-8-methoxy-2-methylchromen-4-one
|
|
| SMILES |
COc1ccc(O)c2c(=O)cc(C)oc12
|
|
| InChI |
InChI=1S/C11H10O4/c1-6-5-8(13)10-7(12)3-4-9(14-2)11(10)15-6/h3-5,12H,1-2H3
|
|
| InChIKey |
XFTYTCGZIHCACM-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: |
|
|
|---|
——————————————————————————————————————————
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: | 206.2 | ALogp: | 1.8 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 59.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.778 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.686 | MDCK Permeability: | 0.00001630 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.1 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.567 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.095 | Plasma Protein Binding (PPB): | 82.54% |
| Volume Distribution (VD): | 0.849 | Fu: | 19.07% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.978 | CYP1A2-substrate: | 0.963 |
| CYP2C19-inhibitor: | 0.458 | CYP2C19-substrate: | 0.608 |
| CYP2C9-inhibitor: | 0.337 | CYP2C9-substrate: | 0.907 |
| CYP2D6-inhibitor: | 0.409 | CYP2D6-substrate: | 0.88 |
| CYP3A4-inhibitor: | 0.246 | CYP3A4-substrate: | 0.367 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 7.868 | Half-life (T1/2): | 0.717 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.153 |
| Drug-inuced Liver Injury (DILI): | 0.933 | AMES Toxicity: | 0.587 |
| Rat Oral Acute Toxicity: | 0.174 | Maximum Recommended Daily Dose: | 0.251 |
| Skin Sensitization: | 0.484 | Carcinogencity: | 0.734 |
| Eye Corrosion: | 0.092 | Eye Irritation: | 0.705 |
| Respiratory Toxicity: | 0.429 |
——————————————————————————————————————————
*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 | ||
 |
D0G4KG |  |
0.446 | ||||
|
D0E9CD |  |
0.392 | ||||
|
D06GCK |  |
0.375 | ||||
|
D07MGA |  |
0.325 | ||||
|
D08SKH |  |
0.318 | ||||
|
D0FA2O |  |
0.313 | ||||
|
D04AIT |  |
0.303 | ||||
|
D09GYT |  |
0.286 | ||||
|
D06GIP |  |
0.273 | ||||
|
D0O6KE |  |
0.273 | ||||