NPs Basic Information
|
Name |
(Z)-3-((2R,3R,6R)-3-Hydroxy-6-((R)-1-hydroxyethyl)-3,6-dihydro-2H-pyran-2-yl)acrylamide
|
| Molecular Formula | C10H15NO4 | |
| IUPAC Name* |
3-[3-hydroxy-6-(1-hydroxyethyl)-3,6-dihydro-2H-pyran-2-yl]prop-2-enamide
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|
| SMILES |
CC(O)C1C=CC(O)C(C=CC(N)=O)O1
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|
| InChI |
InChI=1S/C10H15NO4/c1-6(12)8-3-2-7(13)9(15-8)4-5-10(11)14/h2-9,12-13H,1H3,(H2,11,14)/b5-4-/t6-,7-,8-,9-/m1/s1
|
|
| InChIKey |
HWKZKXVUYRBXBY-WBWOQNSDSA-N
|
|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 213.23 | ALogp: | -0.9 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 92.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.438 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.082 | MDCK Permeability: | 0.00155701 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.49 |
| Human Intestinal Absorption (HIA): | 0.097 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.088 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.859 | Plasma Protein Binding (PPB): | 11.32% |
| Volume Distribution (VD): | 0.764 | Fu: | 83.81% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.097 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.245 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.142 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.187 |
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ADMET: Excretion
| Clearance (CL): | 3.432 | Half-life (T1/2): | 0.506 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.088 |
| Drug-inuced Liver Injury (DILI): | 0.041 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.013 | Maximum Recommended Daily Dose: | 0.377 |
| Skin Sensitization: | 0.149 | Carcinogencity: | 0.041 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.019 |
| Respiratory Toxicity: | 0.023 |
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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 | ||
| ENC003462 |  |
0.339 | D08QGD |  |
0.200 | ||
| ENC005531 |  |
0.333 | D0H3WI |  |
0.194 | ||
| ENC004813 |  |
0.333 | D0S7DV |  |
0.194 | ||
| ENC004814 |  |
0.333 | D0G5AG |  |
0.189 | ||
| ENC005124 |  |
0.296 | D02IIW |  |
0.179 | ||
| ENC001883 |  |
0.296 | D05ZYM |  |
0.179 | ||
| ENC003985 |  |
0.275 | D09PUL |  |
0.178 | ||
| ENC003986 |  |
0.275 | D00NPP |  |
0.176 | ||
| ENC003396 |  |
0.267 | D0N3NO |  |
0.175 | ||
| ENC001864 |  |
0.263 | D0H3TD |  |
0.175 | ||