NPs Basic Information
|
Name |
Fusagunolic A
|
| Molecular Formula | C9H8O5 | |
| IUPAC Name* |
4,5-dihydroxy-3-(hydroxymethyl)-3H-2-benzofuran-1-one
|
|
| SMILES |
O=C1OC(CO)c2c1ccc(O)c2O
|
|
| InChI |
InChI=1S/C9H8O5/c10-3-6-7-4(9(13)14-6)1-2-5(11)8(7)12/h1-2,6,10-12H,3H2/t6-/m0/s1
|
|
| InChIKey |
JTIDHBVKSQNXQZ-LURJTMIESA-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: | 196.16 | ALogp: | 0.3 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.454 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.247 | MDCK Permeability: | 0.00000607 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.019 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.027 |
| 30% Bioavailability (F30%): | 0.833 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.021 | Plasma Protein Binding (PPB): | 91.87% |
| Volume Distribution (VD): | 0.629 | Fu: | 18.09% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.354 | CYP1A2-substrate: | 0.101 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.062 | CYP2C9-substrate: | 0.271 |
| CYP2D6-inhibitor: | 0.029 | CYP2D6-substrate: | 0.21 |
| CYP3A4-inhibitor: | 0.023 | CYP3A4-substrate: | 0.059 |
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ADMET: Excretion
| Clearance (CL): | 14.159 | Half-life (T1/2): | 0.925 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.279 |
| Drug-inuced Liver Injury (DILI): | 0.973 | AMES Toxicity: | 0.65 |
| Rat Oral Acute Toxicity: | 0.213 | Maximum Recommended Daily Dose: | 0.007 |
| Skin Sensitization: | 0.857 | Carcinogencity: | 0.779 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.515 |
| Respiratory Toxicity: | 0.234 |
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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 | ||
| ENC003320 |  |
0.463 | D07AHW |  |
0.302 | ||
| ENC005535 |  |
0.418 | D07MOX |  |
0.273 | ||
| ENC005781 |  |
0.403 | D08HVR |  |
0.271 | ||
| ENC002006 |  |
0.388 | D0H6QU |  |
0.267 | ||
| ENC002310 |  |
0.386 | D0BA6T |  |
0.262 | ||
| ENC005939 |  |
0.382 | D0T7OW |  |
0.259 | ||
| ENC003279 |  |
0.368 | D04PHC |  |
0.259 | ||
| ENC004881 |  |
0.368 | D0V9EN |  |
0.259 | ||
| ENC004880 |  |
0.368 | D0K8KX |  |
0.256 | ||
| ENC005568 |  |
0.368 | D07MGA |  |
0.253 | ||