NPs Basic Information
|
Name |
Fusaritricine D
|
| Molecular Formula | C13H16N2O4 | |
| IUPAC Name* |
4-[4-(3-methoxy-3-oxoprop-1-enyl)-2-methylpyrazol-3-yl]-2-methylbut-2-enoicacid
|
|
| SMILES |
COC(=O)C=Cc1cnn(C)c1CC=C(C)C(=O)O
|
|
| InChI |
InChI=1S/C13H16N2O4/c1-9(13(17)18)4-6-11-10(8-14-15(11)2)5-7-12(16)19-3/h4-5,7-8H,6H2,1-3H3,(H,17,18)/b7-5+,9-4+
|
|
| InChIKey |
TVKVOQDHLNKXKG-PGWPIGLESA-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: | 264.28 | ALogp: | 1.2 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 81.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.646 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.961 | MDCK Permeability: | 0.00002020 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.592 | 20% Bioavailability (F20%): | 0.074 |
| 30% Bioavailability (F30%): | 0.833 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.993 | Plasma Protein Binding (PPB): | 87.13% |
| Volume Distribution (VD): | 0.489 | Fu: | 8.88% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.021 | CYP1A2-substrate: | 0.264 |
| CYP2C19-inhibitor: | 0.032 | CYP2C19-substrate: | 0.109 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.858 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.253 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.115 |
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ADMET: Excretion
| Clearance (CL): | 9.032 | Half-life (T1/2): | 0.892 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.467 |
| Drug-inuced Liver Injury (DILI): | 0.086 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.346 | Maximum Recommended Daily Dose: | 0.76 |
| Skin Sensitization: | 0.122 | Carcinogencity: | 0.27 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.045 |
| Respiratory Toxicity: | 0.361 |
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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 | ||
| ENC005654 |  |
0.780 | D0A7MY |  |
0.283 | ||
| ENC005655 |  |
0.565 | D05QDC |  |
0.223 | ||
| ENC005650 |  |
0.565 | D0B1IP |  |
0.210 | ||
| ENC005656 |  |
0.565 | D0G4JI |  |
0.208 | ||
| ENC002176 |  |
0.471 | D06BLQ |  |
0.202 | ||
| ENC001977 |  |
0.470 | D09SIK |  |
0.198 | ||
| ENC005652 |  |
0.437 | D0G3PI |  |
0.196 | ||
| ENC005659 |  |
0.382 | D00DKK |  |
0.196 | ||
| ENC005651 |  |
0.371 | D02DGU |  |
0.196 | ||
| ENC004157 |  |
0.356 | D0GY5Z |  |
0.194 | ||