NPs Basic Information
|
Name |
Vochysiamide A
|
| Molecular Formula | C8H13NO4 | |
| IUPAC Name* |
(Z)-3-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]prop-2-enoic acid
|
|
| SMILES |
CC(C)[C@H](C(=O)N/C=C\C(=O)O)O
|
|
| InChI |
InChI=1S/C8H13NO4/c1-5(2)7(12)8(13)9-4-3-6(10)11/h3-5,7,12H,1-2H3,(H,9,13)(H,10,11)/b4-3-/t7-/m1/s1
|
|
| InChIKey |
JCLNWNFESHZPQU-KFOINNEUSA-N
|
|
| Synonyms |
Vochysiamide A
|
|
| CAS | NA | |
| PubChem CID | 146683460 | |
| 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: | 187.19 | ALogp: | 0.5 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 86.6 | Aromatic Rings: | 0 |
| Heavy Atoms: | 13 | QED Weighted: | 0.546 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.778 | MDCK Permeability: | 0.00266372 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.392 |
| Human Intestinal Absorption (HIA): | 0.687 | 20% Bioavailability (F20%): | 0.909 |
| 30% Bioavailability (F30%): | 0.997 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.804 | Plasma Protein Binding (PPB): | 41.08% |
| Volume Distribution (VD): | 0.393 | Fu: | 71.47% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.03 | CYP1A2-substrate: | 0.102 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.768 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.193 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.139 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.206 |
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ADMET: Excretion
| Clearance (CL): | 4.381 | Half-life (T1/2): | 0.723 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.59 |
| Drug-inuced Liver Injury (DILI): | 0.753 | AMES Toxicity: | 0.895 |
| Rat Oral Acute Toxicity: | 0.031 | Maximum Recommended Daily Dose: | 0.027 |
| Skin Sensitization: | 0.204 | Carcinogencity: | 0.833 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.413 |
| Respiratory Toxicity: | 0.573 |
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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 | ||
| ENC000824 |  |
0.444 | D0A8CJ |  |
0.289 | ||
| ENC001095 |  |
0.359 | D08QGD |  |
0.270 | ||
| ENC001541 |  |
0.311 | D07SJT |  |
0.268 | ||
| ENC002451 |  |
0.308 | D0RA5Q |  |
0.260 | ||
| ENC005821 |  |
0.286 | D07WXE |  |
0.246 | ||
| ENC005820 |  |
0.286 | D0G4JI |  |
0.243 | ||
| ENC002126 |  |
0.284 | D01GYK |  |
0.239 | ||
| ENC000001 |  |
0.279 | D06XGW |  |
0.234 | ||
| ENC000149 |  |
0.278 | D0A7MY |  |
0.229 | ||
| ENC000037 |  |
0.278 | D01FJT |  |
0.226 | ||