NPs Basic Information
|
Name |
D-Fructose, 1,3,6-trideoxy-3,6-epithio-
|
| Molecular Formula | C6H10O3S | |
| IUPAC Name* |
1-(3,4-dihydroxythiolan-2-yl)ethanone
|
|
| SMILES |
CC(=O)C1C(C(CS1)O)O
|
|
| InChI |
InChI=1S/C6H10O3S/c1-3(7)6-5(9)4(8)2-10-6/h4-6,8-9H,2H2,1H3
|
|
| InChIKey |
BLRLPKUJYRPMPS-UHFFFAOYSA-N
|
|
| Synonyms |
3,6-Anhydro-1-deoxy-3-thiohex-2-ulose #; D-Fructose, 1,3,6-trideoxy-3,6-epithio-
|
|
| CAS | NA | |
| PubChem CID | 545997 | |
| 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: | 162.21 | ALogp: | -0.2 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 82.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 10 | QED Weighted: | 0.563 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.96 | MDCK Permeability: | 0.00000767 |
| Pgp-inhibitor: | 0.113 | Pgp-substrate: | 0.101 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.563 | Plasma Protein Binding (PPB): | 22.26% |
| Volume Distribution (VD): | 0.962 | Fu: | 74.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.027 | CYP1A2-substrate: | 0.232 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.746 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.503 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.471 |
| CYP3A4-inhibitor: | 0.005 | CYP3A4-substrate: | 0.088 |
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ADMET: Excretion
| Clearance (CL): | 7.11 | Half-life (T1/2): | 0.902 |
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ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.24 |
| Drug-inuced Liver Injury (DILI): | 0.402 | AMES Toxicity: | 0.025 |
| Rat Oral Acute Toxicity: | 0.119 | Maximum Recommended Daily Dose: | 0.015 |
| Skin Sensitization: | 0.107 | Carcinogencity: | 0.308 |
| Eye Corrosion: | 0.015 | Eye Irritation: | 0.397 |
| Respiratory Toxicity: | 0.035 |
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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 | ||
| ENC002061 |  |
0.304 | D05ZYM |  |
0.250 | ||
| ENC001067 |  |
0.250 | D07HZY |  |
0.238 | ||
| ENC003055 |  |
0.250 | D0MU9L |  |
0.222 | ||
| ENC001214 |  |
0.250 | D0Z4EI |  |
0.222 | ||
| ENC001221 |  |
0.222 | D04CRL |  |
0.214 | ||
| ENC000411 |  |
0.222 | D0S7DV |  |
0.200 | ||
| ENC001284 |  |
0.222 | D0HR8Z |  |
0.200 | ||
| ENC001888 |  |
0.222 | D0I8RR |  |
0.197 | ||
| ENC003046 |  |
0.217 | D0R9BG |  |
0.194 | ||
| ENC005640 |  |
0.216 | D0D0ZD |  |
0.189 | ||