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Name |
Prenylterphenyllin B
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Molecular Formula | C25H26O5 | |
IUPAC Name* |
5-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(4-hydroxyphenyl)-3,6-dimethoxyphenol
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SMILES |
CC(=CCC1=C(C=CC(=C1)C2=CC(=C(C(=C2OC)O)C3=CC=C(C=C3)O)OC)O)C
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InChI |
InChI=1S/C25H26O5/c1-15(2)5-6-18-13-17(9-12-21(18)27)20-14-22(29-3)23(24(28)25(20)30-4)16-7-10-19(26)11-8-16/h5,7-14,26-28H,6H2,1-4H3
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InChIKey |
IWVBXHCTGZHCPU-UHFFFAOYSA-N
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Synonyms |
Prenylterphenyllin B; CHEBI:67527; CHEMBL1795459; DTXSID801315242; Q27135995; 3',6'-dimethoxy-3''-(3-methylbut-2-en-1-yl)-1,1':4',1''-terphenyl-2',4,4''-triol; 1297472-16-2
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CAS | 1297472-16-2 | |
PubChem CID | 53356515 | |
ChEMBL ID | CHEMBL1795459 |
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: | 406.5 | ALogp: | 6.0 |
HBD: | 3 | HBA: | 5 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 79.2 | Aromatic Rings: | 3 |
Heavy Atoms: | 30 | QED Weighted: | 0.45 |
Caco-2 Permeability: | -4.856 | MDCK Permeability: | 0.00001270 |
Pgp-inhibitor: | 0.334 | Pgp-substrate: | 0.013 |
Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.83 |
30% Bioavailability (F30%): | 0.196 |
Blood-Brain-Barrier Penetration (BBB): | 0.006 | Plasma Protein Binding (PPB): | 98.96% |
Volume Distribution (VD): | 0.746 | Fu: | 1.41% |
CYP1A2-inhibitor: | 0.835 | CYP1A2-substrate: | 0.724 |
CYP2C19-inhibitor: | 0.958 | CYP2C19-substrate: | 0.065 |
CYP2C9-inhibitor: | 0.852 | CYP2C9-substrate: | 0.943 |
CYP2D6-inhibitor: | 0.71 | CYP2D6-substrate: | 0.916 |
CYP3A4-inhibitor: | 0.45 | CYP3A4-substrate: | 0.378 |
Clearance (CL): | 9.436 | Half-life (T1/2): | 0.508 |
hERG Blockers: | 0.086 | Human Hepatotoxicity (H-HT): | 0.137 |
Drug-inuced Liver Injury (DILI): | 0.744 | AMES Toxicity: | 0.059 |
Rat Oral Acute Toxicity: | 0.082 | Maximum Recommended Daily Dose: | 0.098 |
Skin Sensitization: | 0.69 | Carcinogencity: | 0.044 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.6 |
Respiratory Toxicity: | 0.188 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002452 | ![]() |
0.953 | D06GCK | ![]() |
0.357 | ||
ENC005868 | ![]() |
0.798 | D0Q9ON | ![]() |
0.333 | ||
ENC005867 | ![]() |
0.798 | D0Q0PR | ![]() |
0.329 | ||
ENC002758 | ![]() |
0.787 | D0J7RK | ![]() |
0.295 | ||
ENC002453 | ![]() |
0.745 | D0AZ8C | ![]() |
0.293 | ||
ENC005039 | ![]() |
0.703 | D06FOU | ![]() |
0.288 | ||
ENC002011 | ![]() |
0.686 | D07MGA | ![]() |
0.286 | ||
ENC000826 | ![]() |
0.663 | D04UZN | ![]() |
0.279 | ||
ENC005870 | ![]() |
0.625 | D0K8KX | ![]() |
0.277 | ||
ENC005871 | ![]() |
0.625 | D06KYN | ![]() |
0.276 |