NPs Basic Information
|
Name |
Methyl 6-O-[1-methylpropyl]-beta-d-galactopyranoside
|
| Molecular Formula | C11H22O6 | |
| IUPAC Name* |
(2R,3R,4S,5R,6R)-2-(butan-2-yloxymethyl)-6-methoxyoxane-3,4,5-triol
|
|
| SMILES |
CCC(C)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC)O)O)O
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|
| InChI |
InChI=1S/C11H22O6/c1-4-6(2)16-5-7-8(12)9(13)10(14)11(15-3)17-7/h6-14H,4-5H2,1-3H3/t6?,7-,8+,9+,10-,11-/m1/s1
|
|
| InChIKey |
BCQMIVYXMQKNSE-VICZIMABSA-N
|
|
| Synonyms |
Methyl 6-O-sec-butylhexopyranoside #; Methyl 6-O-[1-methylpropyl]-beta-d-galactopyranoside; Methyl 6-O-[1-methylpropyl]-.beta.-d-galactopyranoside
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|
| CAS | NA | |
| PubChem CID | 22213632 | |
| 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: | 250.29 | ALogp: | -0.7 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 88.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.622 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.081 | MDCK Permeability: | 0.00012333 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.885 |
| Human Intestinal Absorption (HIA): | 0.031 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.029 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.21 | Plasma Protein Binding (PPB): | 21.28% |
| Volume Distribution (VD): | 0.815 | Fu: | 61.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.465 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.746 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.044 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.198 |
| CYP3A4-inhibitor: | 0.005 | CYP3A4-substrate: | 0.098 |
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ADMET: Excretion
| Clearance (CL): | 2.981 | Half-life (T1/2): | 0.737 |
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ADMET: Toxicity
| hERG Blockers: | 0.054 | Human Hepatotoxicity (H-HT): | 0.103 |
| Drug-inuced Liver Injury (DILI): | 0.099 | AMES Toxicity: | 0.569 |
| Rat Oral Acute Toxicity: | 0.38 | Maximum Recommended Daily Dose: | 0.008 |
| Skin Sensitization: | 0.482 | Carcinogencity: | 0.129 |
| Eye Corrosion: | 0.391 | Eye Irritation: | 0.915 |
| Respiratory Toxicity: | 0.496 |
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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 | ||
| ENC001062 |  |
0.491 | D0H3KI |  |
0.357 | ||
| ENC003068 |  |
0.491 | D06BQU |  |
0.333 | ||
| ENC000851 |  |
0.443 | D07NSU |  |
0.310 | ||
| ENC001214 |  |
0.424 | D0H2RI |  |
0.310 | ||
| ENC003055 |  |
0.400 | D0T5BC |  |
0.305 | ||
| ENC000661 |  |
0.357 | D05ZYM |  |
0.292 | ||
| ENC001625 |  |
0.354 | D0R0ZL |  |
0.272 | ||
| ENC004548 |  |
0.333 | D0Q0EX |  |
0.272 | ||
| ENC004291 |  |
0.329 | D0I8RR |  |
0.260 | ||
| ENC005608 |  |
0.329 | D0Z4EI |  |
0.254 | ||