NPs Basic Information
|
Name |
3,4-dimethoxyphenyl alpha-D-ribofuranoside
|
| Molecular Formula | C13H18O7 | |
| IUPAC Name* |
(2R,3R,4S,5R)-2-(3,4-dimethoxyphenoxy)-5-(hydroxymethyl)oxolane-3,4-diol
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|
| SMILES |
COC1=C(C=C(C=C1)O[C@@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)OC
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|
| InChI |
InChI=1S/C13H18O7/c1-17-8-4-3-7(5-9(8)18-2)19-13-12(16)11(15)10(6-14)20-13/h3-5,10-16H,6H2,1-2H3/t10-,11-,12-,13+/m1/s1
|
|
| InChIKey |
OZHRNJRMDDEEBR-LPWJVIDDSA-N
|
|
| Synonyms |
3,4-dimethoxyphenyl alpha-D-ribofuranoside
|
|
| CAS | NA | |
| PubChem CID | 146682839 | |
| 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: | 286.28 | ALogp: | -0.5 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 97.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.699 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.363 | MDCK Permeability: | 0.00005130 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.184 |
| Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.087 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.649 | Plasma Protein Binding (PPB): | 43.57% |
| Volume Distribution (VD): | 0.796 | Fu: | 24.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.09 | CYP1A2-substrate: | 0.565 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.845 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.489 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.867 |
| CYP3A4-inhibitor: | 0.011 | CYP3A4-substrate: | 0.135 |
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ADMET: Excretion
| Clearance (CL): | 5.987 | Half-life (T1/2): | 0.836 |
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ADMET: Toxicity
| hERG Blockers: | 0.112 | Human Hepatotoxicity (H-HT): | 0.147 |
| Drug-inuced Liver Injury (DILI): | 0.153 | AMES Toxicity: | 0.351 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.008 |
| Skin Sensitization: | 0.466 | Carcinogencity: | 0.718 |
| Eye Corrosion: | 0.025 | Eye Irritation: | 0.257 |
| Respiratory Toxicity: | 0.093 |
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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 | ||
| ENC001625 |  |
0.671 | D06BQU |  |
0.447 | ||
| ENC005772 |  |
0.500 | D01TNW |  |
0.330 | ||
| ENC005615 |  |
0.494 | D0B8UJ |  |
0.329 | ||
| ENC003813 |  |
0.442 | D0Y7DP |  |
0.329 | ||
| ENC004797 |  |
0.439 | D07XSN |  |
0.329 | ||
| ENC002201 |  |
0.438 | D0TC7C |  |
0.328 | ||
| ENC003752 |  |
0.436 | D0I9HF |  |
0.321 | ||
| ENC004773 |  |
0.434 | D09GYT |  |
0.319 | ||
| ENC005169 |  |
0.426 | D0H3KI |  |
0.303 | ||
| ENC004787 |  |
0.424 | D0H2RI |  |
0.303 | ||