NPs Basic Information
|
Name |
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-hydroxybut-3-enimidothioate
|
| Molecular Formula | C10H17NO6S | |
| IUPAC Name* |
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-hydroxybut-3-enimidothioate
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|
| SMILES |
C=CC/C(=N/O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
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|
| InChI |
InChI=1S/C10H17NO6S/c1-2-3-6(11-16)18-10-9(15)8(14)7(13)5(4-12)17-10/h2,5,7-10,12-16H,1,3-4H2/b11-6-/t5-,7-,8+,9-,10+/m1/s1
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|
| InChIKey |
NMXWTQFCMCVSFH-GLVDENFASA-N
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|
| Synonyms |
Desulphosinigrin; 5115-81-1
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|
| CAS | NA | |
| PubChem CID | 101648144 | |
| 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: | 279.31 | ALogp: | -0.5 |
| HBD: | 5 | HBA: | 8 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 148.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.153 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.676 | MDCK Permeability: | 0.00002880 |
| Pgp-inhibitor: | 0.202 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.875 | 20% Bioavailability (F20%): | 0.273 |
| 30% Bioavailability (F30%): | 0.992 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.185 | Plasma Protein Binding (PPB): | 57.62% |
| Volume Distribution (VD): | 0.55 | Fu: | 42.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.036 | CYP1A2-substrate: | 0.032 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.243 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.121 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.029 |
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ADMET: Excretion
| Clearance (CL): | 1.483 | Half-life (T1/2): | 0.895 |
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ADMET: Toxicity
| hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.105 |
| Drug-inuced Liver Injury (DILI): | 0.37 | AMES Toxicity: | 0.243 |
| Rat Oral Acute Toxicity: | 0.152 | Maximum Recommended Daily Dose: | 0.003 |
| Skin Sensitization: | 0.111 | Carcinogencity: | 0.684 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.078 |
| Respiratory Toxicity: | 0.197 |
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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 | ||
| ENC000661 |  |
0.491 | D0H3KI |  |
0.491 | ||
| ENC001062 |  |
0.441 | D0H2RI |  |
0.411 | ||
| ENC003068 |  |
0.441 | D07NSU |  |
0.411 | ||
| ENC000851 |  |
0.400 | D05ZYM |  |
0.381 | ||
| ENC004291 |  |
0.351 | D0I8RR |  |
0.357 | ||
| ENC001067 |  |
0.338 | D06BQU |  |
0.355 | ||
| ENC003055 |  |
0.338 | D0Z4EI |  |
0.351 | ||
| ENC005608 |  |
0.333 | D0T5BC |  |
0.325 | ||
| ENC003363 |  |
0.324 | D0G5AG |  |
0.297 | ||
| ENC001625 |  |
0.310 | D0S7DV |  |
0.288 | ||