NPs Basic Information
|
Name |
Fusaritricine B
|
| Molecular Formula | C12H16N2O3 | |
| IUPAC Name* |
3-[5-(3-hydroxy-3-methylbut-1-enyl)-1-methylpyrazol-4-yl]prop-2-enoicacid
|
|
| SMILES |
Cn1ncc(C=CC(=O)O)c1C=CC(C)(C)O
|
|
| InChI |
InChI=1S/C12H16N2O3/c1-12(2,17)7-6-10-9(4-5-11(15)16)8-13-14(10)3/h4-8,17H,1-3H3,(H,15,16)/b5-4+,7-6+
|
|
| InChIKey |
OYOCQQKSQIOTPW-YTXTXJHMSA-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: | 1.3 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 75.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.781 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.876 | MDCK Permeability: | 0.00002140 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.037 |
| Human Intestinal Absorption (HIA): | 0.075 | 20% Bioavailability (F20%): | 0.02 |
| 30% Bioavailability (F30%): | 0.545 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.728 | Plasma Protein Binding (PPB): | 70.37% |
| Volume Distribution (VD): | 0.407 | Fu: | 25.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.02 | CYP1A2-substrate: | 0.107 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.03 | CYP2C9-substrate: | 0.717 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.238 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.098 |
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ADMET: Excretion
| Clearance (CL): | 7.825 | Half-life (T1/2): | 0.858 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.73 |
| Drug-inuced Liver Injury (DILI): | 0.094 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.602 | Maximum Recommended Daily Dose: | 0.056 |
| Skin Sensitization: | 0.871 | Carcinogencity: | 0.3 |
| Eye Corrosion: | 0.011 | Eye Irritation: | 0.811 |
| Respiratory Toxicity: | 0.032 |
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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 |  |
0.574 | D0V9EN |  |
0.250 | ||
| ENC005650 |  |
0.492 | D01ZJK |  |
0.226 | ||
| ENC005660 |  |
0.476 | D0C7AA |  |
0.221 | ||
| ENC005658 |  |
0.476 | D06YPU |  |
0.200 | ||
| ENC005656 |  |
0.468 | D05QDC |  |
0.198 | ||
| ENC005655 |  |
0.468 | D0G3PI |  |
0.195 | ||
| ENC005657 |  |
0.418 | D02DGU |  |
0.195 | ||
| ENC005653 |  |
0.371 | D00DKK |  |
0.195 | ||
| ENC005659 |  |
0.333 | D0Q4TK |  |
0.191 | ||
| ENC005654 |  |
0.320 | D0O4EU |  |
0.188 | ||