NPs Basic Information
|
Name |
3,5-Dihydroxy-6-(hydroxymethyl)oxan-2-one
|
| Molecular Formula | C6H10O5 | |
| IUPAC Name* |
3,5-dihydroxy-6-(hydroxymethyl)oxan-2-one
|
|
| SMILES |
C1C(C(OC(=O)C1O)CO)O
|
|
| InChI |
InChI=1S/C6H10O5/c7-2-5-3(8)1-4(9)6(10)11-5/h3-5,7-9H,1-2H2
|
|
| InChIKey |
GTGDSXQRKKKXQC-UHFFFAOYSA-N
|
|
| Synonyms |
3-Deoxy-d-mannoic lactone; 3,5-dihydroxy-6-(hydroxymethyl)oxan-2-one; SCHEMBL22065207; SCHEMBL23135178
|
|
| CAS | NA | |
| PubChem CID | 541561 | |
| 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: | 162.14 | ALogp: | -1.1 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.413 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.211 | MDCK Permeability: | 0.00190859 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.048 |
| Human Intestinal Absorption (HIA): | 0.132 | 20% Bioavailability (F20%): | 0.059 |
| 30% Bioavailability (F30%): | 0.114 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.503 | Plasma Protein Binding (PPB): | 11.44% |
| Volume Distribution (VD): | 0.944 | Fu: | 84.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.089 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.289 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.179 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.158 |
| CYP3A4-inhibitor: | 0.004 | CYP3A4-substrate: | 0.03 |
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ADMET: Excretion
| Clearance (CL): | 2.102 | Half-life (T1/2): | 0.868 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.107 |
| Drug-inuced Liver Injury (DILI): | 0.357 | AMES Toxicity: | 0.068 |
| Rat Oral Acute Toxicity: | 0.143 | Maximum Recommended Daily Dose: | 0.009 |
| Skin Sensitization: | 0.159 | Carcinogencity: | 0.029 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.568 |
| Respiratory Toxicity: | 0.044 |
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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 | ||
| ENC000944 |  |
0.514 | D0Z4EI |  |
0.415 | ||
| ENC005380 |  |
0.380 | D0X5XU |  |
0.352 | ||
| ENC000120 |  |
0.339 | D0CL9S |  |
0.339 | ||
| ENC004741 |  |
0.310 | D09PZO |  |
0.339 | ||
| ENC000661 |  |
0.304 | D0TS1Z |  |
0.339 | ||
| ENC004861 |  |
0.302 | D0T3AD |  |
0.317 | ||
| ENC002508 |  |
0.296 | D0R2KF |  |
0.311 | ||
| ENC005552 |  |
0.295 | D07NSU |  |
0.304 | ||
| ENC004862 |  |
0.294 | D0H2RI |  |
0.304 | ||
| ENC000126 |  |
0.293 | D0H3KI |  |
0.304 | ||