NPs Basic Information
|
Name |
Vochysiamide B
|
| Molecular Formula | C11H17NO4 | |
| IUPAC Name* |
(6Z)-3-(1-hydroxyethyl)-6-propan-2-yl-3,4-dihydro-2H-1,4-oxazocine-5,8-dione
|
|
| SMILES |
CC(C)/C/1=C/C(=O)OCC(NC1=O)C(C)O
|
|
| InChI |
InChI=1S/C11H17NO4/c1-6(2)8-4-10(14)16-5-9(7(3)13)12-11(8)15/h4,6-7,9,13H,5H2,1-3H3,(H,12,15)/b8-4-
|
|
| InChIKey |
ZSRVQTXPBRBQQY-YWEYNIOJSA-N
|
|
| Synonyms |
Vochysiamide B
|
|
| CAS | NA | |
| PubChem CID | 146683461 | |
| 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: | 227.26 | ALogp: | 0.4 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 75.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.669 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.829 | MDCK Permeability: | 0.00000668 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.039 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.122 |
| 30% Bioavailability (F30%): | 0.122 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.127 | Plasma Protein Binding (PPB): | 90.38% |
| Volume Distribution (VD): | 1.46 | Fu: | 13.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.047 | CYP1A2-substrate: | 0.564 |
| CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.055 |
| CYP2C9-inhibitor: | 0.031 | CYP2C9-substrate: | 0.891 |
| CYP2D6-inhibitor: | 0.081 | CYP2D6-substrate: | 0.494 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.175 |
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ADMET: Excretion
| Clearance (CL): | 7.72 | Half-life (T1/2): | 0.913 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.116 |
| Drug-inuced Liver Injury (DILI): | 0.326 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.726 | Maximum Recommended Daily Dose: | 0.064 |
| Skin Sensitization: | 0.044 | Carcinogencity: | 0.931 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.177 |
| Respiratory Toxicity: | 0.931 |
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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 | ||
| ENC004973 |  |
0.328 | D0R2KF |  |
0.257 | ||
| ENC004712 |  |
0.328 | D0A3HB |  |
0.226 | ||
| ENC005909 |  |
0.328 | D0Q9YT |  |
0.222 | ||
| ENC004742 |  |
0.283 | D0S2IQ |  |
0.216 | ||
| ENC001136 |  |
0.279 | D09SSC |  |
0.205 | ||
| ENC005514 |  |
0.268 | D06GIP |  |
0.203 | ||
| ENC005515 |  |
0.268 | D0R6BR |  |
0.200 | ||
| ENC002575 |  |
0.267 | D0Z1WA |  |
0.193 | ||
| ENC004092 |  |
0.264 | D0A4JK |  |
0.191 | ||
| ENC005025 |  |
0.259 | D05TMQ |  |
0.191 | ||