NPs Basic Information
|
Name |
Fusaritricine C
|
| Molecular Formula | C14H20N2O3 | |
| IUPAC Name* |
methyl3-[5-(3-methoxy-3-methylbut-1-enyl)-1-methylpyrazol-4-yl]prop-2-enoate
|
|
| SMILES |
COC(=O)C=Cc1cnn(C)c1C=CC(C)(C)OC
|
|
| InChI |
InChI=1S/C14H20N2O3/c1-14(2,19-5)9-8-12-11(10-15-16(12)3)6-7-13(17)18-4/h6-10H,1-5H3/b7-6+,9-8+
|
|
| InChIKey |
SRAKHNPDOHZWAK-BLHCBFLLSA-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: | 264.32 | ALogp: | 2.0 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 53.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.606 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.46 | MDCK Permeability: | 0.00002500 |
| Pgp-inhibitor: | 0.998 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.045 | 20% Bioavailability (F20%): | 0.951 |
| 30% Bioavailability (F30%): | 0.988 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.995 | Plasma Protein Binding (PPB): | 83.22% |
| Volume Distribution (VD): | 1.029 | Fu: | 15.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.384 | CYP1A2-substrate: | 0.603 |
| CYP2C19-inhibitor: | 0.386 | CYP2C19-substrate: | 0.906 |
| CYP2C9-inhibitor: | 0.083 | CYP2C9-substrate: | 0.341 |
| CYP2D6-inhibitor: | 0.035 | CYP2D6-substrate: | 0.796 |
| CYP3A4-inhibitor: | 0.086 | CYP3A4-substrate: | 0.545 |
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ADMET: Excretion
| Clearance (CL): | 9.347 | Half-life (T1/2): | 0.836 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.783 |
| Drug-inuced Liver Injury (DILI): | 0.045 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.515 | Maximum Recommended Daily Dose: | 0.107 |
| Skin Sensitization: | 0.398 | Carcinogencity: | 0.798 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.041 |
| Respiratory Toxicity: | 0.218 |
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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 | ||
| ENC005650 |  |
0.617 | D0A7MY |  |
0.262 | ||
| ENC005651 |  |
0.574 | D0B1IP |  |
0.210 | ||
| ENC005658 |  |
0.500 | D05QDC |  |
0.198 | ||
| ENC005660 |  |
0.500 | D0F4ZY |  |
0.185 | ||
| ENC005654 |  |
0.479 | D0B0AX |  |
0.180 | ||
| ENC005657 |  |
0.443 | D0J5DC |  |
0.175 | ||
| ENC005653 |  |
0.437 | D0T4WA |  |
0.172 | ||
| ENC001977 |  |
0.347 | D00DKK |  |
0.170 | ||
| ENC002176 |  |
0.316 | D02DGU |  |
0.170 | ||
| ENC005655 |  |
0.311 | D0G3PI |  |
0.170 | ||