NPs Basic Information
|
Name |
Fusaritricine A
|
| Molecular Formula | C12H14N2O3 | |
| IUPAC Name* |
methyl3-[1-methyl-5-(3-oxobut-1-enyl)pyrazol-4-yl]prop-2-enoate
|
|
| SMILES |
COC(=O)C=Cc1cnn(C)c1C=CC(C)=O
|
|
| InChI |
InChI=1S/C12H14N2O3/c1-9(15)4-6-11-10(8-13-14(11)2)5-7-12(16)17-3/h4-8H,1-3H3/b6-4+,7-5+
|
|
| InChIKey |
NIQSXYDWCXRBGM-YDFGWWAZSA-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: | 234.25 | ALogp: | 1.2 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 61.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.587 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.577 | MDCK Permeability: | 0.00002420 |
| Pgp-inhibitor: | 0.914 | Pgp-substrate: | 0.013 |
| Human Intestinal Absorption (HIA): | 0.217 | 20% Bioavailability (F20%): | 0.928 |
| 30% Bioavailability (F30%): | 0.947 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.997 | Plasma Protein Binding (PPB): | 79.83% |
| Volume Distribution (VD): | 0.91 | Fu: | 10.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.623 | CYP1A2-substrate: | 0.541 |
| CYP2C19-inhibitor: | 0.218 | CYP2C19-substrate: | 0.856 |
| CYP2C9-inhibitor: | 0.045 | CYP2C9-substrate: | 0.4 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.798 |
| CYP3A4-inhibitor: | 0.011 | CYP3A4-substrate: | 0.508 |
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ADMET: Excretion
| Clearance (CL): | 8.685 | Half-life (T1/2): | 0.907 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.766 |
| Drug-inuced Liver Injury (DILI): | 0.141 | AMES Toxicity: | 0.567 |
| Rat Oral Acute Toxicity: | 0.946 | Maximum Recommended Daily Dose: | 0.735 |
| Skin Sensitization: | 0.595 | Carcinogencity: | 0.811 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.077 |
| Respiratory Toxicity: | 0.8 |
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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 | ||
| ENC005652 |  |
0.617 | D0A7MY |  |
0.333 | ||
| ENC005653 |  |
0.565 | D05QDC |  |
0.222 | ||
| ENC005654 |  |
0.538 | D0B1IP |  |
0.221 | ||
| ENC005651 |  |
0.492 | D00DKK |  |
0.193 | ||
| ENC005660 |  |
0.403 | D02DGU |  |
0.193 | ||
| ENC005658 |  |
0.403 | D0G3PI |  |
0.193 | ||
| ENC001977 |  |
0.394 | D0Q4TK |  |
0.189 | ||
| ENC002176 |  |
0.377 | D0C2II |  |
0.188 | ||
| ENC005656 |  |
0.373 | D09SIK |  |
0.184 | ||
| ENC005655 |  |
0.373 | D0I5HV |  |
0.183 | ||