NPs Basic Information
|
Name |
Gartryprostatin C
|
| Molecular Formula | C13H16N4O2 | |
| IUPAC Name* |
(3Z)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione
|
|
| SMILES |
CC(C)(C=C)C1=C(N=CN1)/C=C\2/C(=O)NCC(=O)N2
|
|
| InChI |
InChI=1S/C13H16N4O2/c1-4-13(2,3)11-8(15-7-16-11)5-9-12(19)14-6-10(18)17-9/h4-5,7H,1,6H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/b9-5-
|
|
| InChIKey |
PQQGDOXQEXKEDW-UITAMQMPSA-N
|
|
| Synonyms |
Gartryprostatin C
|
|
| CAS | NA | |
| PubChem CID | 142908295 | |
| 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: | 260.29 | ALogp: | 1.0 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 86.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.556 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.194 | MDCK Permeability: | 0.00000774 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0.161 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.82 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.038 | Plasma Protein Binding (PPB): | 75.10% |
| Volume Distribution (VD): | 0.899 | Fu: | 29.03% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.02 | CYP1A2-substrate: | 0.38 |
| CYP2C19-inhibitor: | 0.051 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.039 | CYP2C9-substrate: | 0.95 |
| CYP2D6-inhibitor: | 0.073 | CYP2D6-substrate: | 0.086 |
| CYP3A4-inhibitor: | 0.357 | CYP3A4-substrate: | 0.446 |
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ADMET: Excretion
| Clearance (CL): | 3.733 | Half-life (T1/2): | 0.866 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.364 |
| Drug-inuced Liver Injury (DILI): | 0.98 | AMES Toxicity: | 0.021 |
| Rat Oral Acute Toxicity: | 0.395 | Maximum Recommended Daily Dose: | 0.029 |
| Skin Sensitization: | 0.788 | Carcinogencity: | 0.087 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.02 |
| Respiratory Toxicity: | 0.967 |
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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 | ||
| ENC001916 |  |
0.524 | D0F8RA |  |
0.243 | ||
| ENC001957 |  |
0.372 | D09AMZ |  |
0.230 | ||
| ENC005569 |  |
0.372 | D05TMQ |  |
0.197 | ||
| ENC002717 |  |
0.364 | D0B0SH |  |
0.195 | ||
| ENC002895 |  |
0.360 | D0I0DS |  |
0.192 | ||
| ENC002459 |  |
0.352 | D04KYY |  |
0.191 | ||
| ENC004926 |  |
0.337 | D0W0MF |  |
0.190 | ||
| ENC004927 |  |
0.330 | D05BQK |  |
0.190 | ||
| ENC002630 |  |
0.323 | D0WB9V |  |
0.188 | ||
| ENC006144 |  |
0.323 | D01PZD |  |
0.184 | ||