NPs Basic Information
|
Name |
beta-d-Mannofuranoside, methyl-2,3-O-(ethylboranediyl)-
|
| Molecular Formula | C9H17BO6 | |
| IUPAC Name* |
1-(2-ethyl-4-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl)ethane-1,2-diol
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|
| SMILES |
B1(OC2C(O1)C(OC2C(CO)O)OC)CC
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|
| InChI |
InChI=1S/C9H17BO6/c1-3-10-15-7-6(5(12)4-11)14-9(13-2)8(7)16-10/h5-9,11-12H,3-4H2,1-2H3
|
|
| InChIKey |
COBKLYLHACIDAP-UHFFFAOYSA-N
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|
| Synonyms |
.beta.-d-Mannofuranoside, methyl-2,3-O-(ethylboranediyl)-; 1-(2-Ethyl-6-methoxytetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl)-1,2-ethanediol #
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|
| CAS | NA | |
| PubChem CID | 573866 | |
| 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: | 232.04 | ALogp: | -1.0 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.636 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.23 | MDCK Permeability: | 0.00014208 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.996 |
| Human Intestinal Absorption (HIA): | 0.739 | 20% Bioavailability (F20%): | 0.633 |
| 30% Bioavailability (F30%): | 0.994 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.496 | Plasma Protein Binding (PPB): | 9.61% |
| Volume Distribution (VD): | 0.862 | Fu: | 84.42% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.086 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.541 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.152 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.354 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.065 |
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ADMET: Excretion
| Clearance (CL): | 2.837 | Half-life (T1/2): | 0.366 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.445 |
| Drug-inuced Liver Injury (DILI): | 0.953 | AMES Toxicity: | 0.592 |
| Rat Oral Acute Toxicity: | 0.24 | Maximum Recommended Daily Dose: | 0.01 |
| Skin Sensitization: | 0.088 | Carcinogencity: | 0.75 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.032 |
| Respiratory Toxicity: | 0.043 |
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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 |  |
0.283 | D0D4IH |  |
0.189 | ||
| ENC001214 |  |
0.277 | D0M6VK |  |
0.172 | ||
| ENC002431 |  |
0.271 | D07AHW |  |
0.172 | ||
| ENC002302 |  |
0.247 | D04LHJ |  |
0.170 | ||
| ENC003068 |  |
0.227 | D01JQJ |  |
0.164 | ||
| ENC001062 |  |
0.227 | D0B7YT |  |
0.163 | ||
| ENC000851 |  |
0.208 | D0Q0EX |  |
0.160 | ||
| ENC000818 |  |
0.205 | D0Z4EI |  |
0.159 | ||
| ENC005577 |  |
0.204 | D09MPU |  |
0.157 | ||
| ENC001003 |  |
0.200 | D02KIE |  |
0.155 | ||