NPs Basic Information
|
Name |
d-Glycero-l-gluco-heptose
|
| Molecular Formula | C7H14O7 | |
| IUPAC Name* |
(2S,3R,4S,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanal
|
|
| SMILES |
C([C@H]([C@@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O)O
|
|
| InChI |
InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h1,3-7,9-14H,2H2/t3-,4-,5+,6+,7-/m1/s1
|
|
| InChIKey |
YPZMPEPLWKRVLD-ULQPCXBYSA-N
|
|
| Synonyms |
d-Glycero-l-gluco-heptose; 23102-92-3; BETA-D-GALACTOHEPTOSE; (2S,3R,4S,5S,6R)-2,3,4,5,6,7-HEXAHYDROXYHEPTANAL; beta-D-Mannoheptose; D-Galactoheptose; SCHEMBL2342352; DTXSID20610968; ZINC13522684; J-200007; W-201971
|
|
| CAS | 23102-92-3 | |
| PubChem CID | 21139463 | |
| 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: | 210.18 | ALogp: | -3.6 |
| HBD: | 6 | HBA: | 7 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 138.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.241 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.385 | MDCK Permeability: | 0.00136296 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.298 |
| Human Intestinal Absorption (HIA): | 0.263 | 20% Bioavailability (F20%): | 0.853 |
| 30% Bioavailability (F30%): | 0.952 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.567 | Plasma Protein Binding (PPB): | 13.84% |
| Volume Distribution (VD): | 0.618 | Fu: | 72.99% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.009 | CYP1A2-substrate: | 0.021 |
| CYP2C19-inhibitor: | 0.007 | CYP2C19-substrate: | 0.051 |
| CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.075 |
| CYP2D6-inhibitor: | 0 | CYP2D6-substrate: | 0.091 |
| CYP3A4-inhibitor: | 0.002 | CYP3A4-substrate: | 0.006 |
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ADMET: Excretion
| Clearance (CL): | 1.317 | Half-life (T1/2): | 0.818 |
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ADMET: Toxicity
| hERG Blockers: | 0.077 | Human Hepatotoxicity (H-HT): | 0.17 |
| Drug-inuced Liver Injury (DILI): | 0.866 | AMES Toxicity: | 0.051 |
| Rat Oral Acute Toxicity: | 0.01 | Maximum Recommended Daily Dose: | 0.004 |
| Skin Sensitization: | 0.078 | Carcinogencity: | 0.002 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.035 |
| Respiratory Toxicity: | 0.021 |
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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 | ||
| ENC003038 |  |
1.000 | D02KFP |  |
0.557 | ||
| ENC001002 |  |
0.875 | D09MXS |  |
0.548 | ||
| ENC001267 |  |
0.596 | D0P7EK |  |
0.548 | ||
| ENC000405 |  |
0.548 | D0VM8K |  |
0.500 | ||
| ENC001758 |  |
0.522 | D0T6VD |  |
0.462 | ||
| ENC000161 |  |
0.429 | D06HZY |  |
0.413 | ||
| ENC005982 |  |
0.397 | D0B8SY |  |
0.341 | ||
| ENC005983 |  |
0.397 | D03MGL |  |
0.240 | ||
| ENC005901 |  |
0.338 | D04QST |  |
0.200 | ||
| ENC001210 |  |
0.314 | D04XDT |  |
0.194 | ||