NPs Basic Information
|
Name |
Octose
|
| Molecular Formula | C8H16O8 | |
| IUPAC Name* |
2,3,4,5,6,7,8-heptahydroxyoctanal
|
|
| SMILES |
C(C(C(C(C(C(C(C=O)O)O)O)O)O)O)O
|
|
| InChI |
InChI=1S/C8H16O8/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h1,3-8,10-16H,2H2
|
|
| InChIKey |
ZEPAXLPHESYSJU-UHFFFAOYSA-N
|
|
| Synonyms |
Octose; D-ERYTHRO-L-GALACTO-OCTOSE; 6291-04-9; NSC1220; Octose #; l-Gala-l-ido-octose; DTXSID90277224; NSC-1220; ZINC04353166; Q48938035
|
|
| CAS | 6291-04-9 | |
| PubChem CID | 219659 | |
| 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: | 240.21 | ALogp: | -4.2 |
| HBD: | 7 | HBA: | 8 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 159.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 16 | QED Weighted: | 0.205 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.445 | MDCK Permeability: | 0.00152073 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.55 |
| Human Intestinal Absorption (HIA): | 0.696 | 20% Bioavailability (F20%): | 0.467 |
| 30% Bioavailability (F30%): | 0.979 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.478 | Plasma Protein Binding (PPB): | 11.82% |
| Volume Distribution (VD): | 0.527 | Fu: | 68.39% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.008 | CYP1A2-substrate: | 0.016 |
| CYP2C19-inhibitor: | 0.005 | CYP2C19-substrate: | 0.048 |
| CYP2C9-inhibitor: | 0 | CYP2C9-substrate: | 0.076 |
| CYP2D6-inhibitor: | 0 | CYP2D6-substrate: | 0.083 |
| CYP3A4-inhibitor: | 0.002 | CYP3A4-substrate: | 0.002 |
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ADMET: Excretion
| Clearance (CL): | 1.216 | Half-life (T1/2): | 0.848 |
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ADMET: Toxicity
| hERG Blockers: | 0.14 | Human Hepatotoxicity (H-HT): | 0.128 |
| Drug-inuced Liver Injury (DILI): | 0.776 | AMES Toxicity: | 0.04 |
| Rat Oral Acute Toxicity: | 0.008 | Maximum Recommended Daily Dose: | 0.001 |
| Skin Sensitization: | 0.022 | Carcinogencity: | 0.002 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.012 |
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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 |  |
0.875 | D02KFP |  |
0.587 | ||
| ENC003038 |  |
0.875 | D0P7EK |  |
0.489 | ||
| ENC001267 |  |
0.538 | D09MXS |  |
0.489 | ||
| ENC000405 |  |
0.489 | D0VM8K |  |
0.451 | ||
| ENC000136 |  |
0.489 | D0T6VD |  |
0.421 | ||
| ENC001758 |  |
0.471 | D0B8SY |  |
0.402 | ||
| ENC005983 |  |
0.387 | D06HZY |  |
0.373 | ||
| ENC005982 |  |
0.387 | D03MGL |  |
0.229 | ||
| ENC000161 |  |
0.383 | D0RQ2W |  |
0.211 | ||
| ENC005901 |  |
0.333 | D04XDT |  |
0.195 | ||