NPs Basic Information
|
Name |
D-Glycero-D-galactoheptose
|
| Molecular Formula | C7H14O7 | |
| IUPAC Name* |
(2R,3S,4S,5R,6S)-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+/m0/s1
|
|
| InChIKey |
YPZMPEPLWKRVLD-PAMBMQIZSA-N
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|
| Synonyms |
D-Mannoheptose; (2R,3S,4S,5R,6S)-2,3,4,5,6,7-Hexahydroxyheptanal; 5328-64-3; d-Glycero-d-galacto-heptose; 7634-39-1; D-Manno-heptose,(2x)-; D-Glycero-D-galactoheptose; SCHEMBL297397
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|
| CAS | NA | |
| PubChem CID | 87088840 | |
| 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: | -5.369 | MDCK Permeability: | 0.00266213 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.851 |
| Human Intestinal Absorption (HIA): | 0.217 | 20% Bioavailability (F20%): | 0.626 |
| 30% Bioavailability (F30%): | 0.957 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.416 | Plasma Protein Binding (PPB): | 11.60% |
| Volume Distribution (VD): | 0.493 | Fu: | 79.58% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.008 | CYP1A2-substrate: | 0.024 |
| CYP2C19-inhibitor: | 0.007 | CYP2C19-substrate: | 0.05 |
| CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.07 |
| CYP2D6-inhibitor: | 0 | CYP2D6-substrate: | 0.087 |
| CYP3A4-inhibitor: | 0.003 | CYP3A4-substrate: | 0.006 |
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ADMET: Excretion
| Clearance (CL): | 1.389 | Half-life (T1/2): | 0.873 |
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ADMET: Toxicity
| hERG Blockers: | 0.072 | Human Hepatotoxicity (H-HT): | 0.077 |
| Drug-inuced Liver Injury (DILI): | 0.591 | AMES Toxicity: | 0.058 |
| Rat Oral Acute Toxicity: | 0.019 | Maximum Recommended Daily Dose: | 0.002 |
| Skin Sensitization: | 0.068 | Carcinogencity: | 0.011 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.028 |
| Respiratory Toxicity: | 0.04 |
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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 | ||
| ENC002398 |  |
1.000 | D02KFP |  |
0.557 | ||
| ENC001002 |  |
0.875 | D09MXS |  |
0.548 | ||
| ENC001267 |  |
0.596 | D0P7EK |  |
0.548 | ||
| ENC000136 |  |
0.548 | D0VM8K |  |
0.500 | ||
| ENC000405 |  |
0.548 | D0T6VD |  |
0.462 | ||
| ENC001758 |  |
0.522 | D06HZY |  |
0.413 | ||
| ENC000161 |  |
0.429 | D0B8SY |  |
0.341 | ||
| ENC005982 |  |
0.397 | D03MGL |  |
0.240 | ||
| ENC005983 |  |
0.397 | D04QST |  |
0.200 | ||
| ENC005901 |  |
0.338 | D04XDT |  |
0.194 | ||