NPs Basic Information
|
Name |
6-O-Acetyl-beta-D-mannopyranose
|
| Molecular Formula | C8H14O7 | |
| IUPAC Name* |
[(2R,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate
|
|
| SMILES |
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O
|
|
| InChI |
InChI=1S/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3/t4-,5-,6+,7+,8-/m1/s1
|
|
| InChIKey |
ILLOJQCWUBEHBA-QQGCVABSSA-N
|
|
| Synonyms |
6-O-Acetylhexopyranose #; 6-O-Acetyl-beta-D-mannopyranose
|
|
| CAS | NA | |
| PubChem CID | 91691338 | |
| 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: | 222.19 | ALogp: | -2.6 |
| HBD: | 4 | HBA: | 7 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 116.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.397 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.501 | MDCK Permeability: | 0.00024447 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.205 |
| Human Intestinal Absorption (HIA): | 0.915 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.771 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.31 | Plasma Protein Binding (PPB): | 15.45% |
| Volume Distribution (VD): | 0.376 | Fu: | 84.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.058 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.162 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.094 |
| CYP2D6-inhibitor: | 0.04 | CYP2D6-substrate: | 0.13 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.046 |
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ADMET: Excretion
| Clearance (CL): | 1.75 | Half-life (T1/2): | 0.875 |
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ADMET: Toxicity
| hERG Blockers: | 0.098 | Human Hepatotoxicity (H-HT): | 0.052 |
| Drug-inuced Liver Injury (DILI): | 0.044 | AMES Toxicity: | 0.417 |
| Rat Oral Acute Toxicity: | 0.023 | Maximum Recommended Daily Dose: | 0.002 |
| Skin Sensitization: | 0.088 | Carcinogencity: | 0.176 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.334 |
| Respiratory Toxicity: | 0.019 |
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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 | ||
| ENC000661 |  |
0.591 | D0H3KI |  |
0.591 | ||
| ENC001062 |  |
0.434 | D05ZYM |  |
0.500 | ||
| ENC003068 |  |
0.434 | D07NSU |  |
0.429 | ||
| ENC002431 |  |
0.400 | D0H2RI |  |
0.429 | ||
| ENC004291 |  |
0.397 | D0I8RR |  |
0.410 | ||
| ENC001067 |  |
0.393 | D07HZY |  |
0.354 | ||
| ENC005528 |  |
0.391 | D02HYK |  |
0.333 | ||
| ENC000851 |  |
0.390 | D0Z4EI |  |
0.308 | ||
| ENC002582 |  |
0.340 | D06BQU |  |
0.306 | ||
| ENC003177 |  |
0.338 | D0G5AG |  |
0.299 | ||