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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
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|
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 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
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 |
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 |
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 |
Blood-Brain-Barrier Penetration (BBB): | 0.021 | Plasma Protein Binding (PPB): | 91.87% |
Volume Distribution (VD): | 0.629 | Fu: | 18.09% |
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 |
Clearance (CL): | 14.159 | Half-life (T1/2): | 0.925 |
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 |
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 |