NPs Basic Information
|
Name |
fungerin D
|
| Molecular Formula | C13H18N2O3 | |
| IUPAC Name* |
methyl3-[5-(3-hydroxy-3-methylbut-1-enyl)-1-methylimidazol-4-yl]prop-2-enoate
|
|
| SMILES |
COC(=O)C=Cc1ncn(C)c1C=CC(C)(C)O
|
|
| InChI |
InChI=1S/C13H18N2O3/c1-13(2,17)8-7-11-10(14-9-15(11)3)5-6-12(16)18-4/h5-9,17H,1-4H3/b6-5-,8-7+
|
|
| InChIKey |
PLFDRSNZRHTZAY-IGTJQSIKSA-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: | 250.3 | ALogp: | 1.4 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 64.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.654 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.522 | MDCK Permeability: | 0.00002570 |
| Pgp-inhibitor: | 0.677 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.119 | 20% Bioavailability (F20%): | 0.751 |
| 30% Bioavailability (F30%): | 0.967 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.977 | Plasma Protein Binding (PPB): | 35.71% |
| Volume Distribution (VD): | 0.965 | Fu: | 65.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.095 | CYP1A2-substrate: | 0.567 |
| CYP2C19-inhibitor: | 0.138 | CYP2C19-substrate: | 0.612 |
| CYP2C9-inhibitor: | 0.063 | CYP2C9-substrate: | 0.558 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.225 |
| CYP3A4-inhibitor: | 0.055 | CYP3A4-substrate: | 0.359 |
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ADMET: Excretion
| Clearance (CL): | 8.748 | Half-life (T1/2): | 0.875 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.844 |
| Drug-inuced Liver Injury (DILI): | 0.037 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.256 | Maximum Recommended Daily Dose: | 0.338 |
| Skin Sensitization: | 0.939 | Carcinogencity: | 0.616 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.101 |
| Respiratory Toxicity: | 0.543 |
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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 | ||
 |
D0A7MY |  |
0.233 | ||||
|
D05QDC |  |
0.204 | ||||
|
D0B3HD |  |
0.197 | ||||
|
D0B1IP |  |
0.192 | ||||
|
D06YPU |  |
0.192 | ||||
|
D09QEI |  |
0.186 | ||||
|
D0I0DS |  |
0.186 | ||||
|
D05VIX |  |
0.185 | ||||
|
D0G3PI |  |
0.176 | ||||
|
D00DKK |  |
0.176 | ||||