NPs Basic Information
|
Name |
3S,4R-3,8-dimethoxy-3-methylisochromane-4,6-diol
|
| Molecular Formula | C12H16O5 | |
| IUPAC Name* |
(3S,4R)-3,8-dimethoxy-3-methyl-1,4-dihydroisochromene-4,6-diol
|
|
| SMILES |
C[C@]1([C@@H](C2=C(CO1)C(=CC(=C2)O)OC)O)OC
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|
| InChI |
InChI=1S/C12H16O5/c1-12(16-3)11(14)8-4-7(13)5-10(15-2)9(8)6-17-12/h4-5,11,13-14H,6H2,1-3H3/t11-,12+/m1/s1
|
|
| InChIKey |
DVWCYZHVDRYKEG-NEPJUHHUSA-N
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|
| Synonyms |
3S,4R-3,8-dimethoxy-3-methylisochromane-4,6-diol
|
|
| CAS | NA | |
| PubChem CID | 146684156 | |
| 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: | 240.25 | ALogp: | 0.3 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 68.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.825 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.719 | MDCK Permeability: | 0.00000837 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.159 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.203 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.616 | Plasma Protein Binding (PPB): | 48.13% |
| Volume Distribution (VD): | 2.274 | Fu: | 56.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.075 | CYP1A2-substrate: | 0.931 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.839 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.33 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.737 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.379 |
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ADMET: Excretion
| Clearance (CL): | 9.378 | Half-life (T1/2): | 0.791 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.24 |
| Drug-inuced Liver Injury (DILI): | 0.057 | AMES Toxicity: | 0.434 |
| Rat Oral Acute Toxicity: | 0.109 | Maximum Recommended Daily Dose: | 0.518 |
| Skin Sensitization: | 0.646 | Carcinogencity: | 0.029 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.097 |
| Respiratory Toxicity: | 0.135 |
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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 | ||
 |
D07MGA |  |
0.259 | ||||
|
D09GYT |  |
0.246 | ||||
|
D06GCK |  |
0.237 | ||||
|
D09PJX |  |
0.236 | ||||
|
D0C1SF |  |
0.233 | ||||
|
D0E9CD |  |
0.226 | ||||
|
D01FFA |  |
0.224 | ||||
|
D0D4HN |  |
0.224 | ||||
|
D0Q9ON |  |
0.220 | ||||
|
D0F7CS |  |
0.219 | ||||