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Name |
4-Methoxyfurano[2'',3'':6,7]aurone
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Molecular Formula | C18H12O4 | |
IUPAC Name* |
2-benzylidene-4-methoxyfuro[2,3-g][1]benzofuran-3-one
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SMILES |
COC1=C2C(=C3C=COC3=C1)OC(=CC4=CC=CC=C4)C2=O
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InChI |
InChI=1S/C18H12O4/c1-20-14-10-13-12(7-8-21-13)18-16(14)17(19)15(22-18)9-11-5-3-2-4-6-11/h2-10H,1H3
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InChIKey |
BOHPRJVZPGQJKI-UHFFFAOYSA-N
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Synonyms |
4-Methoxyfurano[2'',3'':6,7]aurone; LMPK12130025
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CAS | NA | |
PubChem CID | 42607757 | |
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 | |
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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: | 292.3 | ALogp: | 4.0 |
HBD: | 0 | HBA: | 4 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 48.7 | Aromatic Rings: | 4 |
Heavy Atoms: | 22 | QED Weighted: | 0.644 |
Caco-2 Permeability: | -5.015 | MDCK Permeability: | 0.00001930 |
Pgp-inhibitor: | 0.946 | Pgp-substrate: | 0.014 |
Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.791 |
30% Bioavailability (F30%): | 0.004 |
Blood-Brain-Barrier Penetration (BBB): | 0.059 | Plasma Protein Binding (PPB): | 98.92% |
Volume Distribution (VD): | 0.529 | Fu: | 1.92% |
CYP1A2-inhibitor: | 0.979 | CYP1A2-substrate: | 0.673 |
CYP2C19-inhibitor: | 0.944 | CYP2C19-substrate: | 0.113 |
CYP2C9-inhibitor: | 0.883 | CYP2C9-substrate: | 0.808 |
CYP2D6-inhibitor: | 0.359 | CYP2D6-substrate: | 0.623 |
CYP3A4-inhibitor: | 0.686 | CYP3A4-substrate: | 0.238 |
Clearance (CL): | 6.692 | Half-life (T1/2): | 0.183 |
hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.16 |
Drug-inuced Liver Injury (DILI): | 0.732 | AMES Toxicity: | 0.349 |
Rat Oral Acute Toxicity: | 0.849 | Maximum Recommended Daily Dose: | 0.893 |
Skin Sensitization: | 0.41 | Carcinogencity: | 0.783 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.8 |
Respiratory Toxicity: | 0.9 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002585 | 0.662 | D0R2OA | 0.363 | ||||
ENC000078 | 0.392 | D0B8MZ | 0.343 | ||||
ENC001442 | 0.378 | D08CCE | 0.333 | ||||
ENC005445 | 0.375 | D0L1WV | 0.329 | ||||
ENC001557 | 0.374 | D09VXM | 0.310 | ||||
ENC003616 | 0.371 | D08SKH | 0.310 | ||||
ENC005446 | 0.360 | D0QV5T | 0.305 | ||||
ENC003390 | 0.360 | D0G9YH | 0.297 | ||||
ENC003482 | 0.360 | D09WKB | 0.297 | ||||
ENC001109 | 0.352 | D0J6WW | 0.295 |