NPs Basic Information
|
Name |
Methyl 4,6-O-nonylidenehexopyranoside
|
| Molecular Formula | C16H30O6 | |
| IUPAC Name* |
(4aR,6S,7R,8R,8aS)-6-methoxy-2-octyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
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| SMILES |
CCCCCCCCC1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@H](O2)OC)O)O
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|
| InChI |
InChI=1S/C16H30O6/c1-3-4-5-6-7-8-9-12-20-10-11-15(22-12)13(17)14(18)16(19-2)21-11/h11-18H,3-10H2,1-2H3/t11-,12?,13-,14-,15-,16+/m1/s1
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|
| InChIKey |
MDUWJRLOPWTYFV-VVHWAATJSA-N
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|
| Synonyms |
Methyl 4,6-O-nonylidenehexopyranoside #; .alpha.-D-Glucopyranoside, methyl 4,6-O-nonylidene-
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|
| CAS | NA | |
| PubChem CID | 14617826 | |
| 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: | 318.41 | ALogp: | 2.4 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.668 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.718 | MDCK Permeability: | 0.00002850 |
| Pgp-inhibitor: | 0.576 | Pgp-substrate: | 0.93 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.607 |
| 30% Bioavailability (F30%): | 0.118 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.067 | Plasma Protein Binding (PPB): | 89.89% |
| Volume Distribution (VD): | 1.296 | Fu: | 4.09% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.02 | CYP1A2-substrate: | 0.913 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.782 |
| CYP2C9-inhibitor: | 0.045 | CYP2C9-substrate: | 0.064 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.124 |
| CYP3A4-inhibitor: | 0.011 | CYP3A4-substrate: | 0.067 |
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ADMET: Excretion
| Clearance (CL): | 3.801 | Half-life (T1/2): | 0.564 |
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ADMET: Toxicity
| hERG Blockers: | 0.163 | Human Hepatotoxicity (H-HT): | 0.059 |
| Drug-inuced Liver Injury (DILI): | 0.26 | AMES Toxicity: | 0.53 |
| Rat Oral Acute Toxicity: | 0.09 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.923 | Carcinogencity: | 0.217 |
| Eye Corrosion: | 0.959 | Eye Irritation: | 0.974 |
| Respiratory Toxicity: | 0.601 |
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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 | ||
| ENC001251 |  |
0.418 | D0XN8C |  |
0.315 | ||
| ENC003233 |  |
0.407 | D03JSJ |  |
0.295 | ||
| ENC004176 |  |
0.389 | D09ANG |  |
0.283 | ||
| ENC005599 |  |
0.386 | D0H2YX |  |
0.272 | ||
| ENC002066 |  |
0.383 | D0I4DQ |  |
0.272 | ||
| ENC004177 |  |
0.380 | D09SRR |  |
0.269 | ||
| ENC004173 |  |
0.370 | D00CTS |  |
0.259 | ||
| ENC001162 |  |
0.333 | D0HR8Z |  |
0.244 | ||
| ENC004175 |  |
0.326 | D05ATI |  |
0.239 | ||
| ENC004174 |  |
0.326 | D00HCQ |  |
0.238 | ||