NPs Basic Information
|
Name |
Fungerin
|
| Molecular Formula | C13H18N2O2 | |
| IUPAC Name* |
methyl (E)-3-[1-methyl-5-(3-methylbut-2-enyl)imidazol-4-yl]prop-2-enoate
|
|
| SMILES |
CC(=CCC1=C(N=CN1C)/C=C/C(=O)OC)C
|
|
| InChI |
InChI=1S/C13H18N2O2/c1-10(2)5-7-12-11(14-9-15(12)3)6-8-13(16)17-4/h5-6,8-9H,7H2,1-4H3/b8-6+
|
|
| InChIKey |
LLJZWVUHEIKSRC-SOFGYWHQSA-N
|
|
| Synonyms |
Fungerin; 185681-81-6; Methyl (E)-3-[1-methyl-5-(3-methylbut-2-enyl)imidazol-4-yl]prop-2-enoate; MFCD08274577; ZINC15219844; AKOS030213193; BS-1185
|
|
| CAS | NA | |
| PubChem CID | 10082774 | |
| 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: | 234.29 | ALogp: | 2.3 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 44.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.457 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.675 | MDCK Permeability: | 0.00001830 |
| Pgp-inhibitor: | 0.069 | Pgp-substrate: | 0.058 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.034 |
| 30% Bioavailability (F30%): | 0.451 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.98 | Plasma Protein Binding (PPB): | 66.94% |
| Volume Distribution (VD): | 1.002 | Fu: | 21.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.867 | CYP1A2-substrate: | 0.666 |
| CYP2C19-inhibitor: | 0.543 | CYP2C19-substrate: | 0.752 |
| CYP2C9-inhibitor: | 0.171 | CYP2C9-substrate: | 0.503 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.322 |
| CYP3A4-inhibitor: | 0.043 | CYP3A4-substrate: | 0.295 |
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ADMET: Excretion
| Clearance (CL): | 11.093 | Half-life (T1/2): | 0.892 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.925 |
| Drug-inuced Liver Injury (DILI): | 0.195 | AMES Toxicity: | 0.052 |
| Rat Oral Acute Toxicity: | 0.882 | Maximum Recommended Daily Dose: | 0.315 |
| Skin Sensitization: | 0.799 | Carcinogencity: | 0.367 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.04 |
| Respiratory Toxicity: | 0.864 |
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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 | ||
| ENC002176 |  |
0.759 | D0A7MY |  |
0.263 | ||
| ENC005659 |  |
0.745 | D0B1IP |  |
0.234 | ||
| ENC005660 |  |
0.516 | D05QDC |  |
0.222 | ||
| ENC005658 |  |
0.516 | D09QEI |  |
0.220 | ||
| ENC005654 |  |
0.471 | D0B3HD |  |
0.203 | ||
| ENC005653 |  |
0.470 | D06BLQ |  |
0.200 | ||
| ENC005662 |  |
0.412 | D0M1PQ |  |
0.200 | ||
| ENC005650 |  |
0.394 | D0S7WX |  |
0.198 | ||
| ENC001720 |  |
0.356 | D00DKK |  |
0.193 | ||
| ENC001719 |  |
0.356 | D0G3PI |  |
0.193 | ||