NPs Basic Information
|
Name |
(3R)-mellein methyl ether
|
| Molecular Formula | C11H12O3 | |
| IUPAC Name* |
8-methoxy-3-methyl-3,4-dihydroisochromen-1-one
|
|
| SMILES |
COc1cccc2c1C(=O)OC(C)C2
|
|
| InChI |
InChI=1S/C11H12O3/c1-7-6-8-4-3-5-9(13-2)10(8)11(12)14-7/h3-5,7H,6H2,1-2H3/t7-/m1/s1
|
|
| InChIKey |
AYIDXPPINFIJKW-SSDOTTSWSA-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: | 192.21 | ALogp: | 1.8 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.641 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.488 | MDCK Permeability: | 0.00002730 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.047 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.486 | Plasma Protein Binding (PPB): | 79.47% |
| Volume Distribution (VD): | 0.716 | Fu: | 9.84% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.944 | CYP1A2-substrate: | 0.84 |
| CYP2C19-inhibitor: | 0.646 | CYP2C19-substrate: | 0.702 |
| CYP2C9-inhibitor: | 0.161 | CYP2C9-substrate: | 0.864 |
| CYP2D6-inhibitor: | 0.278 | CYP2D6-substrate: | 0.873 |
| CYP3A4-inhibitor: | 0.334 | CYP3A4-substrate: | 0.252 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 11.038 | Half-life (T1/2): | 0.562 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.235 |
| Drug-inuced Liver Injury (DILI): | 0.699 | AMES Toxicity: | 0.178 |
| Rat Oral Acute Toxicity: | 0.026 | Maximum Recommended Daily Dose: | 0.074 |
| Skin Sensitization: | 0.543 | Carcinogencity: | 0.838 |
| Eye Corrosion: | 0.062 | Eye Irritation: | 0.915 |
| Respiratory Toxicity: | 0.12 |
——————————————————————————————————————————
*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 | ||
| ENC001451 |  |
1.000 | D07MGA |  |
0.299 | ||
| ENC005578 |  |
1.000 | D0L1WV |  |
0.294 | ||
| ENC004821 |  |
1.000 | D0X5KF |  |
0.291 | ||
| ENC000856 |  |
0.667 | D08CCE |  |
0.286 | ||
| ENC000584 |  |
0.667 | D03SKD |  |
0.284 | ||
| ENC002082 |  |
0.667 | D0L1JW |  |
0.280 | ||
| ENC002342 |  |
0.660 | D0E9CD |  |
0.278 | ||
| ENC001305 |  |
0.600 | D03DIG |  |
0.275 | ||
| ENC002387 |  |
0.600 | D09SSC |  |
0.272 | ||
| ENC000757 |  |
0.509 | D0R9VR |  |
0.269 | ||