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Name |
4''-Deoxyprenylterphenyllin
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Molecular Formula | C25H26O4 | |
IUPAC Name* |
2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,6-dimethoxy-5-phenylphenol
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SMILES |
CC(=CCC1=C(C=CC(=C1)C2=C(C=C(C(=C2O)OC)C3=CC=CC=C3)OC)O)C
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InChI |
InChI=1S/C25H26O4/c1-16(2)10-11-18-14-19(12-13-21(18)26)23-22(28-3)15-20(25(29-4)24(23)27)17-8-6-5-7-9-17/h5-10,12-15,26-27H,11H2,1-4H3
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InChIKey |
DIKBTXNOKQJEIK-UHFFFAOYSA-N
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Synonyms |
4''-Deoxyprenylterphenyllin; 2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,6-dimethoxy-5-phenylphenol
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CAS | NA | |
PubChem CID | 23630785 | |
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: | 390.5 | ALogp: | 6.3 |
HBD: | 2 | HBA: | 4 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 58.9 | Aromatic Rings: | 3 |
Heavy Atoms: | 29 | QED Weighted: | 0.505 |
Caco-2 Permeability: | -4.829 | MDCK Permeability: | 0.00001450 |
Pgp-inhibitor: | 0.99 | Pgp-substrate: | 0.002 |
Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.254 |
30% Bioavailability (F30%): | 0.058 |
Blood-Brain-Barrier Penetration (BBB): | 0.018 | Plasma Protein Binding (PPB): | 98.61% |
Volume Distribution (VD): | 0.937 | Fu: | 1.40% |
CYP1A2-inhibitor: | 0.869 | CYP1A2-substrate: | 0.737 |
CYP2C19-inhibitor: | 0.96 | CYP2C19-substrate: | 0.07 |
CYP2C9-inhibitor: | 0.825 | CYP2C9-substrate: | 0.926 |
CYP2D6-inhibitor: | 0.221 | CYP2D6-substrate: | 0.909 |
CYP3A4-inhibitor: | 0.355 | CYP3A4-substrate: | 0.342 |
Clearance (CL): | 7.766 | Half-life (T1/2): | 0.178 |
hERG Blockers: | 0.09 | Human Hepatotoxicity (H-HT): | 0.179 |
Drug-inuced Liver Injury (DILI): | 0.834 | AMES Toxicity: | 0.073 |
Rat Oral Acute Toxicity: | 0.069 | Maximum Recommended Daily Dose: | 0.049 |
Skin Sensitization: | 0.574 | Carcinogencity: | 0.048 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.4 |
Respiratory Toxicity: | 0.105 |
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