NPs Basic Information
|
Name |
7,3'-Di-(gamma,gamma-dimethylallyloxy)-5-hydroxy-4'-methoxyflavone
|
| Molecular Formula | C26H28O6 | |
| IUPAC Name* |
5-hydroxy-2-[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]-7-(3-methylbut-2-enoxy)chromen-4-one
|
|
| SMILES |
CC(=CCOC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)OC)OCC=C(C)C)O)C
|
|
| InChI |
InChI=1S/C26H28O6/c1-16(2)8-10-30-19-13-20(27)26-21(28)15-23(32-25(26)14-19)18-6-7-22(29-5)24(12-18)31-11-9-17(3)4/h6-9,12-15,27H,10-11H2,1-5H3
|
|
| InChIKey |
MYPMSJPGCCHFII-UHFFFAOYSA-N
|
|
| Synonyms |
7,3'-di-(gamma,gamma-dimethylallyloxy)-5-hydroxy-4'-methoxyflavone
|
|
| CAS | NA | |
| PubChem CID | 72193079 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 436.5 | ALogp: | 5.4 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 74.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 32 | QED Weighted: | 0.439 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.768 | MDCK Permeability: | 0.00001700 |
| Pgp-inhibitor: | 0.995 | Pgp-substrate: | 0.044 |
| Human Intestinal Absorption (HIA): | 0.095 | 20% Bioavailability (F20%): | 0.911 |
| 30% Bioavailability (F30%): | 0.992 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.005 | Plasma Protein Binding (PPB): | 80.61% |
| Volume Distribution (VD): | 1.443 | Fu: | 11.77% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.829 | CYP1A2-substrate: | 0.382 |
| CYP2C19-inhibitor: | 0.899 | CYP2C19-substrate: | 0.071 |
| CYP2C9-inhibitor: | 0.906 | CYP2C9-substrate: | 0.93 |
| CYP2D6-inhibitor: | 0.487 | CYP2D6-substrate: | 0.91 |
| CYP3A4-inhibitor: | 0.43 | CYP3A4-substrate: | 0.176 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 9.731 | Half-life (T1/2): | 0.075 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.157 | Human Hepatotoxicity (H-HT): | 0.985 |
| Drug-inuced Liver Injury (DILI): | 0.876 | AMES Toxicity: | 0.303 |
| Rat Oral Acute Toxicity: | 0.021 | Maximum Recommended Daily Dose: | 0.289 |
| Skin Sensitization: | 0.625 | Carcinogencity: | 0.085 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.235 |
| Respiratory Toxicity: | 0.577 |
——————————————————————————————————————————
*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 | ||
| ENC005000 |  |
0.455 | D06GCK |  |
0.491 | ||
| ENC001772 |  |
0.450 | D04AIT |  |
0.400 | ||
| ENC004637 |  |
0.444 | D06BLQ |  |
0.382 | ||
| ENC001751 |  |
0.435 | D0TC7C |  |
0.350 | ||
| ENC005036 |  |
0.408 | D07ESC |  |
0.275 | ||
| ENC002011 |  |
0.402 | D0K8KX |  |
0.274 | ||
| ENC002772 |  |
0.402 | D09DHY |  |
0.271 | ||
| ENC004636 |  |
0.400 | D0NJ3V |  |
0.270 | ||
| ENC001534 |  |
0.400 | D06NSS |  |
0.269 | ||
| ENC004640 |  |
0.399 | D0Q0PR |  |
0.268 | ||