NPs Basic Information
|
Name |
Fusaritricine E
|
| Molecular Formula | C14H18N2O4 | |
| IUPAC Name* |
methyl4-[4-(3-methoxy-3-oxoprop-1-enyl)-2-methylpyrazol-3-yl]-2-methylbut-2-enoate
|
|
| SMILES |
COC(=O)C=Cc1cnn(C)c1CC=C(C)C(=O)OC
|
|
| InChI |
InChI=1S/C14H18N2O4/c1-10(14(18)20-4)5-7-12-11(9-15-16(12)2)6-8-13(17)19-3/h5-6,8-9H,7H2,1-4H3/b8-6+,10-5+
|
|
| InChIKey |
ICBGIRUKQXERAX-SOYUKNQTSA-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: | 278.31 | ALogp: | 1.3 |
| HBD: | 0 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 70.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.606 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.559 | MDCK Permeability: | 0.00002030 |
| Pgp-inhibitor: | 0.996 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.066 | 20% Bioavailability (F20%): | 0.963 |
| 30% Bioavailability (F30%): | 0.987 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.998 | Plasma Protein Binding (PPB): | 76.30% |
| Volume Distribution (VD): | 0.842 | Fu: | 28.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.622 | CYP1A2-substrate: | 0.579 |
| CYP2C19-inhibitor: | 0.315 | CYP2C19-substrate: | 0.863 |
| CYP2C9-inhibitor: | 0.067 | CYP2C9-substrate: | 0.123 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.605 |
| CYP3A4-inhibitor: | 0.098 | CYP3A4-substrate: | 0.504 |
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ADMET: Excretion
| Clearance (CL): | 9.315 | Half-life (T1/2): | 0.861 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.835 |
| Drug-inuced Liver Injury (DILI): | 0.113 | AMES Toxicity: | 0.02 |
| Rat Oral Acute Toxicity: | 0.513 | Maximum Recommended Daily Dose: | 0.818 |
| Skin Sensitization: | 0.129 | Carcinogencity: | 0.552 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.031 |
| Respiratory Toxicity: | 0.489 |
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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 | ||
| ENC005653 |  |
0.780 | D0A7MY |  |
0.333 | ||
| ENC005650 |  |
0.538 | D0B1IP |  |
0.228 | ||
| ENC005656 |  |
0.493 | D05QDC |  |
0.204 | ||
| ENC005655 |  |
0.493 | D09SIK |  |
0.204 | ||
| ENC005652 |  |
0.479 | D06BLQ |  |
0.197 | ||
| ENC001977 |  |
0.471 | D0I5HV |  |
0.193 | ||
| ENC002176 |  |
0.431 | D04OSE |  |
0.186 | ||
| ENC005662 |  |
0.333 | D0E6OC |  |
0.186 | ||
| ENC005659 |  |
0.329 | D0T5OX |  |
0.183 | ||
| ENC005660 |  |
0.325 | D0F4ZY |  |
0.180 | ||