NPs Basic Information
|
Name |
Fusarimine
|
| Molecular Formula | C17H22NO5+ | |
| IUPAC Name* |
3-[(2R)-butan-2-yl]-6,8-dihydroxy-2-(2-hydroxyethyl)-4-methylisoquinolin-2-ium-7-carboxylic acid
|
|
| SMILES |
CC[C@@H](C)C1=C(C2=CC(=C(C(=C2C=[N+]1CCO)O)C(=O)O)O)C
|
|
| InChI |
InChI=1S/C17H21NO5/c1-4-9(2)15-10(3)11-7-13(20)14(17(22)23)16(21)12(11)8-18(15)5-6-19/h7-9,19H,4-6H2,1-3H3,(H2,20,21,22,23)/p+1/t9-/m1/s1
|
|
| InChIKey |
GRBTXPCUJAUZSE-SECBINFHSA-O
|
|
| Synonyms |
Fusarimine; Q57981114
|
|
| CAS | NA | |
| PubChem CID | 102344537 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 320.4 | ALogp: | 3.3 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 23 | QED Weighted: | 0.635 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.486 | MDCK Permeability: | 0.00000281 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.993 |
| Human Intestinal Absorption (HIA): | 0.301 | 20% Bioavailability (F20%): | 0.909 |
| 30% Bioavailability (F30%): | 0.504 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.03 | Plasma Protein Binding (PPB): | 90.60% |
| Volume Distribution (VD): | 1.174 | Fu: | 8.35% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.078 | CYP1A2-substrate: | 0.429 |
| CYP2C19-inhibitor: | 0.013 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.047 |
| CYP2D6-inhibitor: | 0.031 | CYP2D6-substrate: | 0.126 |
| CYP3A4-inhibitor: | 0.005 | CYP3A4-substrate: | 0.052 |
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ADMET: Excretion
| Clearance (CL): | 1.801 | Half-life (T1/2): | 0.898 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.227 |
| Drug-inuced Liver Injury (DILI): | 0.869 | AMES Toxicity: | 0.077 |
| Rat Oral Acute Toxicity: | 0.137 | Maximum Recommended Daily Dose: | 0.431 |
| Skin Sensitization: | 0.531 | Carcinogencity: | 0.283 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.097 |
| Respiratory Toxicity: | 0.92 |
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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 | ||
| ENC000711 |  |
0.407 | D0WY9N |  |
0.252 | ||
| ENC005371 |  |
0.407 | D08HUC |  |
0.233 | ||
| ENC001445 |  |
0.362 | D0JO3U |  |
0.231 | ||
| ENC004977 |  |
0.333 | D06FVX |  |
0.229 | ||
| ENC002391 |  |
0.333 | D08HVR |  |
0.225 | ||
| ENC000674 |  |
0.333 | D0A5SE |  |
0.222 | ||
| ENC005802 |  |
0.329 | D0G5UB |  |
0.222 | ||
| ENC004240 |  |
0.329 | D0U3YB |  |
0.222 | ||
| ENC004733 |  |
0.316 | D0BA6T |  |
0.220 | ||
| ENC001896 |  |
0.315 | D0I3RO |  |
0.220 | ||