NPs Basic Information
|
Name |
Fusaritricine F
|
| Molecular Formula | C12H16N2O3 | |
| IUPAC Name* |
3-[5-(4-hydroxy-3-methylbut-2-enyl)-1-methylpyrazol-4-yl]prop-2-enoicacid
|
|
| SMILES |
CC(=CCc1c(C=CC(=O)O)cnn1C)CO
|
|
| InChI |
InChI=1S/C12H16N2O3/c1-9(8-15)3-5-11-10(4-6-12(16)17)7-13-14(11)2/h3-4,6-7,15H,5,8H2,1-2H3,(H,16,17)/b6-4+,9-3+
|
|
| InChIKey |
LUCNUXQRZUVMHG-UXAHVKOASA-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: | 236.27 | ALogp: | 1.0 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 75.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.599 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.669 | MDCK Permeability: | 0.00000697 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.252 | Plasma Protein Binding (PPB): | 55.00% |
| Volume Distribution (VD): | 0.705 | Fu: | 53.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.033 | CYP1A2-substrate: | 0.101 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.204 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.805 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.285 |
| CYP3A4-inhibitor: | 0.004 | CYP3A4-substrate: | 0.061 |
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ADMET: Excretion
| Clearance (CL): | 3.671 | Half-life (T1/2): | 0.851 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.416 |
| Drug-inuced Liver Injury (DILI): | 0.856 | AMES Toxicity: | 0.026 |
| Rat Oral Acute Toxicity: | 0.435 | Maximum Recommended Daily Dose: | 0.543 |
| Skin Sensitization: | 0.27 | Carcinogencity: | 0.749 |
| Eye Corrosion: | 0.043 | Eye Irritation: | 0.676 |
| Respiratory Toxicity: | 0.711 |
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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 | ||
 |
D0V9EN |  |
0.246 | ||||
|
D0C7AA |  |
0.234 | ||||
|
D0O4EU |  |
0.222 | ||||
|
D01ZJK |  |
0.222 | ||||
|
D05ZGQ |  |
0.200 | ||||
|
D05QDC |  |
0.196 | ||||
|
D00DKK |  |
0.193 | ||||
|
D0G3PI |  |
0.193 | ||||
|
D02DGU |  |
0.193 | ||||
|
D0Q4TK |  |
0.189 | ||||