NPs Basic Information
|
Name |
Methyl 2,6-anhydro-alpha-d-altroside
|
| Molecular Formula | C7H12O5 | |
| IUPAC Name* |
3-methoxy-2,5-dioxabicyclo[2.2.2]octane-7,8-diol
|
|
| SMILES |
COC1C2C(C(C(O1)CO2)O)O
|
|
| InChI |
InChI=1S/C7H12O5/c1-10-7-6-5(9)4(8)3(12-7)2-11-6/h3-9H,2H2,1H3
|
|
| InChIKey |
ZSGFRYHJVWRKEA-UHFFFAOYSA-N
|
|
| Synonyms |
Methyl 2,6-anhydro-.alpha.-d-altroside; Methyl 2,6-anhydrohexopyranoside #
|
|
| CAS | NA | |
| PubChem CID | 545999 | |
| 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: | 176.17 | ALogp: | -1.6 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 68.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 12 | QED Weighted: | 0.538 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.117 | MDCK Permeability: | 0.00024194 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.033 |
| Human Intestinal Absorption (HIA): | 0.727 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.029 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.461 | Plasma Protein Binding (PPB): | 10.45% |
| Volume Distribution (VD): | 0.82 | Fu: | 86.49% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.008 | CYP1A2-substrate: | 0.239 |
| CYP2C19-inhibitor: | 0.015 | CYP2C19-substrate: | 0.628 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.068 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.24 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.069 |
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ADMET: Excretion
| Clearance (CL): | 1.641 | Half-life (T1/2): | 0.428 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.072 |
| Drug-inuced Liver Injury (DILI): | 0.059 | AMES Toxicity: | 0.597 |
| Rat Oral Acute Toxicity: | 0.574 | Maximum Recommended Daily Dose: | 0.011 |
| Skin Sensitization: | 0.155 | Carcinogencity: | 0.4 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.134 |
| Respiratory Toxicity: | 0.135 |
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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 | ||
| ENC002302 |  |
0.418 | D07HZY |  |
0.311 | ||
| ENC001214 |  |
0.333 | D0H2RI |  |
0.255 | ||
| ENC000818 |  |
0.328 | D0H3KI |  |
0.255 | ||
| ENC000447 |  |
0.326 | D07NSU |  |
0.255 | ||
| ENC002431 |  |
0.322 | D0YS7D |  |
0.255 | ||
| ENC003056 |  |
0.298 | D05ZYM |  |
0.241 | ||
| ENC001062 |  |
0.296 | D0Z4EI |  |
0.240 | ||
| ENC003068 |  |
0.296 | D09MPU |  |
0.216 | ||
| ENC001312 |  |
0.283 | D0MU9L |  |
0.216 | ||
| ENC000851 |  |
0.267 | D0I8RR |  |
0.212 | ||