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Name |
Isobenzofuranone A
|
Molecular Formula | C11H10O5 | |
IUPAC Name* |
methyl2-(4-hydroxy-3-oxo-1H-2-benzofuran-1-yl)acetate
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|
SMILES |
COC(=O)CC1OC(=O)c2c(O)cccc21
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|
InChI |
InChI=1S/C11H10O5/c1-15-9(13)5-8-6-3-2-4-7(12)10(6)11(14)16-8/h2-4,8,12H,5H2,1H3
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|
InChIKey |
XJDPLHFMBSHYTB-UHFFFAOYSA-N
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|
Synonyms |
NA
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|
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: | 222.2 | ALogp: | 1.2 |
HBD: | 1 | HBA: | 5 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 72.8 | Aromatic Rings: | 2 |
Heavy Atoms: | 16 | QED Weighted: | 0.77 |
Caco-2 Permeability: | -4.782 | MDCK Permeability: | 0.00001730 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.005 |
Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.005 |
30% Bioavailability (F30%): | 0.621 |
Blood-Brain-Barrier Penetration (BBB): | 0.104 | Plasma Protein Binding (PPB): | 90.88% |
Volume Distribution (VD): | 0.698 | Fu: | 19.50% |
CYP1A2-inhibitor: | 0.806 | CYP1A2-substrate: | 0.642 |
CYP2C19-inhibitor: | 0.064 | CYP2C19-substrate: | 0.11 |
CYP2C9-inhibitor: | 0.426 | CYP2C9-substrate: | 0.853 |
CYP2D6-inhibitor: | 0.095 | CYP2D6-substrate: | 0.302 |
CYP3A4-inhibitor: | 0.115 | CYP3A4-substrate: | 0.188 |
Clearance (CL): | 13.744 | Half-life (T1/2): | 0.892 |
hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.616 |
Drug-inuced Liver Injury (DILI): | 0.981 | AMES Toxicity: | 0.221 |
Rat Oral Acute Toxicity: | 0.486 | Maximum Recommended Daily Dose: | 0.01 |
Skin Sensitization: | 0.704 | Carcinogencity: | 0.481 |
Eye Corrosion: | 0.082 | Eye Irritation: | 0.292 |
Respiratory Toxicity: | 0.465 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002190 | 0.552 | D0U0OT | 0.292 | ||||
ENC005566 | 0.519 | D07HBX | 0.268 | ||||
ENC003296 | 0.519 | D0WN0U | 0.261 | ||||
ENC001992 | 0.519 | D0S0LZ | 0.255 | ||||
ENC005533 | 0.519 | D0E9CD | 0.254 | ||||
ENC005565 | 0.519 | D07MGA | 0.250 | ||||
ENC003003 | 0.519 | D0Q5MQ | 0.247 | ||||
ENC002629 | 0.519 | D0Y0JH | 0.244 | ||||
ENC002022 | 0.519 | D0Z7KE | 0.242 | ||||
ENC005780 | 0.500 | D0BA6T | 0.239 |