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Name |
8-Methoxytrypethelone methyl ether
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Molecular Formula | C18H20O5 | |
IUPAC Name* |
7,8-dimethoxy-2,3,3,9-tetramethyl-2H-benzo[g][1]benzofuran-4,5-dione
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SMILES |
CC1C(C2=C(O1)C3=C(C(=C(C=C3C(=O)C2=O)OC)OC)C)(C)C
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InChI |
InChI=1S/C18H20O5/c1-8-12-10(7-11(21-5)16(8)22-6)14(19)15(20)13-17(12)23-9(2)18(13,3)4/h7,9H,1-6H3
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InChIKey |
QZXRJGCUGSASQL-UHFFFAOYSA-N
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Synonyms |
8-Methoxytrypethelone methyl ether; 74513-56-7
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CAS | NA | |
PubChem CID | 90475760 | |
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: | 316.3 | ALogp: | 2.8 |
HBD: | 0 | HBA: | 5 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 61.8 | Aromatic Rings: | 3 |
Heavy Atoms: | 23 | QED Weighted: | 0.778 |
Caco-2 Permeability: | -4.698 | MDCK Permeability: | 0.00002230 |
Pgp-inhibitor: | 0.635 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.004 |
30% Bioavailability (F30%): | 0.043 |
Blood-Brain-Barrier Penetration (BBB): | 0.067 | Plasma Protein Binding (PPB): | 90.77% |
Volume Distribution (VD): | 0.676 | Fu: | 3.06% |
CYP1A2-inhibitor: | 0.945 | CYP1A2-substrate: | 0.945 |
CYP2C19-inhibitor: | 0.931 | CYP2C19-substrate: | 0.79 |
CYP2C9-inhibitor: | 0.812 | CYP2C9-substrate: | 0.815 |
CYP2D6-inhibitor: | 0.537 | CYP2D6-substrate: | 0.431 |
CYP3A4-inhibitor: | 0.753 | CYP3A4-substrate: | 0.586 |
Clearance (CL): | 4.772 | Half-life (T1/2): | 0.082 |
hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.097 |
Drug-inuced Liver Injury (DILI): | 0.444 | AMES Toxicity: | 0.123 |
Rat Oral Acute Toxicity: | 0.707 | Maximum Recommended Daily Dose: | 0.361 |
Skin Sensitization: | 0.12 | Carcinogencity: | 0.196 |
Eye Corrosion: | 0.006 | Eye Irritation: | 0.345 |
Respiratory Toxicity: | 0.52 |
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