NPs Basic Information
|
Name |
3,4:5,6-Di-O-isopropylidene-2-deoxy-2-acetamido-d-glucitol
|
| Molecular Formula | C14H25NO6 | |
| IUPAC Name* |
N-[1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]acetamide
|
|
| SMILES |
CC(=O)NC(CO)C1C(OC(O1)(C)C)C2COC(O2)(C)C
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|
| InChI |
InChI=1S/C14H25NO6/c1-8(17)15-9(6-16)11-12(21-14(4,5)20-11)10-7-18-13(2,3)19-10/h9-12,16H,6-7H2,1-5H3,(H,15,17)
|
|
| InChIKey |
KXUHPLCULODTAB-UHFFFAOYSA-N
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|
| Synonyms |
3,4:5,6-Di-O-isopropylidene-2-deoxy-2-acetamido-d-glucitol
|
|
| CAS | NA | |
| PubChem CID | 537494 | |
| 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: | 303.35 | ALogp: | -0.5 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 86.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.789 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.931 | MDCK Permeability: | 0.00013110 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.1 |
| 30% Bioavailability (F30%): | 0.11 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.065 | Plasma Protein Binding (PPB): | 15.80% |
| Volume Distribution (VD): | 0.729 | Fu: | 71.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.004 | CYP1A2-substrate: | 0.076 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.663 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.034 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.111 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.294 |
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ADMET: Excretion
| Clearance (CL): | 7.173 | Half-life (T1/2): | 0.681 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.484 |
| Drug-inuced Liver Injury (DILI): | 0.958 | AMES Toxicity: | 0.71 |
| Rat Oral Acute Toxicity: | 0.038 | Maximum Recommended Daily Dose: | 0.015 |
| Skin Sensitization: | 0.048 | Carcinogencity: | 0.922 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.032 |
| Respiratory Toxicity: | 0.005 |
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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 | ||
| ENC001607 |  |
0.420 | D07VDZ |  |
0.420 | ||
| ENC001444 |  |
0.290 | D02JNM |  |
0.211 | ||
| ENC004900 |  |
0.242 | D0Y2YP |  |
0.207 | ||
| ENC004129 |  |
0.241 | D02QJH |  |
0.203 | ||
| ENC005785 |  |
0.240 | D03ZZK |  |
0.200 | ||
| ENC005558 |  |
0.239 | D06IIB |  |
0.197 | ||
| ENC002424 |  |
0.227 | D0P2IW |  |
0.184 | ||
| ENC006152 |  |
0.223 | D0D4JO |  |
0.180 | ||
| ENC005756 |  |
0.221 | D06XGW |  |
0.174 | ||
| ENC004001 |  |
0.221 | D0V8HA |  |
0.173 | ||