NPs Basic Information
|
Name |
fungerin B
|
| Molecular Formula | C13H18N2O4 | |
| IUPAC Name* |
methyl3-[1-methyl-4-(3-methylbut-2-enyl)-2,5-dioxoimidazolidin-4-yl]prop-2-enoate
|
|
| SMILES |
COC(=O)C=CC1(CC=C(C)C)NC(=O)N(C)C1=O
|
|
| InChI |
InChI=1S/C13H18N2O4/c1-9(2)5-7-13(8-6-10(16)19-4)11(17)15(3)12(18)14-13/h5-6,8H,7H2,1-4H3,(H,14,18)/b8-6+
|
|
| InChIKey |
BLPILFWFDSAXKB-SOFGYWHQSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 266.3 | ALogp: | 1.0 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 75.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.361 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.717 | MDCK Permeability: | 0.00002760 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.568 | 20% Bioavailability (F20%): | 0.796 |
| 30% Bioavailability (F30%): | 0.98 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.999 | Plasma Protein Binding (PPB): | 30.39% |
| Volume Distribution (VD): | 0.77 | Fu: | 60.82% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.029 | CYP1A2-substrate: | 0.915 |
| CYP2C19-inhibitor: | 0.246 | CYP2C19-substrate: | 0.837 |
| CYP2C9-inhibitor: | 0.09 | CYP2C9-substrate: | 0.099 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.081 |
| CYP3A4-inhibitor: | 0.054 | CYP3A4-substrate: | 0.916 |
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ADMET: Excretion
| Clearance (CL): | 8.714 | Half-life (T1/2): | 0.801 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.55 |
| Drug-inuced Liver Injury (DILI): | 0.167 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.363 | Maximum Recommended Daily Dose: | 0.651 |
| Skin Sensitization: | 0.409 | Carcinogencity: | 0.046 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.014 |
| Respiratory Toxicity: | 0.06 |
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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 | ||
| ENC001977 |  |
0.412 | D02OZY |  |
0.284 | ||
| ENC005661 |  |
0.351 | D0A7MY |  |
0.267 | ||
| ENC001720 |  |
0.333 | D0S8TD |  |
0.266 | ||
| ENC005654 |  |
0.333 | D07RGW |  |
0.253 | ||
| ENC001719 |  |
0.333 | D09JBP |  |
0.238 | ||
| ENC005653 |  |
0.329 | D0U4VT |  |
0.230 | ||
| ENC002176 |  |
0.320 | D08UMH |  |
0.222 | ||
| ENC005657 |  |
0.316 | D00ETS |  |
0.215 | ||
| ENC005650 |  |
0.315 | D0B1IP |  |
0.200 | ||
| ENC005659 |  |
0.292 | D0FG6M |  |
0.195 | ||