NPs Basic Information
|
Name |
3,6,8-Trimethoxy-3-methylisochromane
|
| Molecular Formula | C13H18O4 | |
| IUPAC Name* |
(3S)-3,6,8-trimethoxy-3-methyl-1,4-dihydroisochromene
|
|
| SMILES |
C[C@]1(CC2=C(CO1)C(=CC(=C2)OC)OC)OC
|
|
| InChI |
InChI=1S/C13H18O4/c1-13(16-4)7-9-5-10(14-2)6-12(15-3)11(9)8-17-13/h5-6H,7-8H2,1-4H3/t13-/m0/s1
|
|
| InChIKey |
RQGPFFLZSAYWIA-ZDUSSCGKSA-N
|
|
| Synonyms |
3,6,8-trimethoxy-3-methylisochromane
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|
| CAS | NA | |
| PubChem CID | 156580596 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 238.28 | ALogp: | 1.7 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 36.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.811 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.461 | MDCK Permeability: | 0.00002080 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.141 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.775 | Plasma Protein Binding (PPB): | 55.79% |
| Volume Distribution (VD): | 1.605 | Fu: | 22.40% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.467 | CYP1A2-substrate: | 0.963 |
| CYP2C19-inhibitor: | 0.296 | CYP2C19-substrate: | 0.932 |
| CYP2C9-inhibitor: | 0.041 | CYP2C9-substrate: | 0.597 |
| CYP2D6-inhibitor: | 0.042 | CYP2D6-substrate: | 0.919 |
| CYP3A4-inhibitor: | 0.22 | CYP3A4-substrate: | 0.711 |
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ADMET: Excretion
| Clearance (CL): | 11.216 | Half-life (T1/2): | 0.718 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.429 |
| Drug-inuced Liver Injury (DILI): | 0.343 | AMES Toxicity: | 0.227 |
| Rat Oral Acute Toxicity: | 0.033 | Maximum Recommended Daily Dose: | 0.147 |
| Skin Sensitization: | 0.425 | Carcinogencity: | 0.277 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.179 |
| Respiratory Toxicity: | 0.03 |
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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 | ||
| ENC003044 |  |
0.549 | D09GYT |  |
0.279 | ||
| ENC005584 |  |
0.467 | D01FFA |  |
0.274 | ||
| ENC004159 |  |
0.431 | D0C1SF |  |
0.273 | ||
| ENC004160 |  |
0.431 | D0Q4YI |  |
0.263 | ||
| ENC004161 |  |
0.431 | D09PJX |  |
0.261 | ||
| ENC006067 |  |
0.418 | D02LZB |  |
0.258 | ||
| ENC001504 |  |
0.408 | D0AO5H |  |
0.250 | ||
| ENC002693 |  |
0.397 | D09DHY |  |
0.245 | ||
| ENC000671 |  |
0.377 | D06GCK |  |
0.234 | ||
| ENC004644 |  |
0.373 | D04TDQ |  |
0.234 | ||