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Name |
Prenylterphenyllin A
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Molecular Formula | C25H26O6 | |
IUPAC Name* |
4-[2-hydroxy-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,6-dimethoxyphenyl]benzene-1,2-diol
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SMILES |
CC(=CCC1=C(C=CC(=C1)C2=CC(=C(C(=C2OC)O)C3=CC(=C(C=C3)O)O)OC)O)C
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InChI |
InChI=1S/C25H26O6/c1-14(2)5-6-16-11-15(7-9-19(16)26)18-13-22(30-3)23(24(29)25(18)31-4)17-8-10-20(27)21(28)12-17/h5,7-13,26-29H,6H2,1-4H3
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InChIKey |
VMYTYXJHKQRPTA-UHFFFAOYSA-N
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Synonyms |
Prenylterphenyllin A; CHEBI:67526; CHEMBL1795458; DTXSID701124799; Q27135994; 3',6'-dimethoxy-3''-(3-methylbut-2-en-1-yl)-1,1':4',1''-terphenyl-2',3,4,4''-tetrol; [1,1':4',1''-Terphenyl]-2',3,4,4''-tetrol, 3',6'-dimethoxy-3''-(3-methyl-2-buten-1-yl)-; 1297472-15-1
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CAS | 1297472-15-1 | |
PubChem CID | 53262866 | |
ChEMBL ID | CHEMBL1795458 |
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: | 422.5 | ALogp: | 5.6 |
HBD: | 4 | HBA: | 6 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 99.4 | Aromatic Rings: | 3 |
Heavy Atoms: | 31 | QED Weighted: | 0.305 |
Caco-2 Permeability: | -5.047 | MDCK Permeability: | 0.00001230 |
Pgp-inhibitor: | 0.372 | Pgp-substrate: | 0.027 |
Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.869 |
30% Bioavailability (F30%): | 0.682 |
Blood-Brain-Barrier Penetration (BBB): | 0.002 | Plasma Protein Binding (PPB): | 98.15% |
Volume Distribution (VD): | 0.64 | Fu: | 2.32% |
CYP1A2-inhibitor: | 0.813 | CYP1A2-substrate: | 0.734 |
CYP2C19-inhibitor: | 0.819 | CYP2C19-substrate: | 0.058 |
CYP2C9-inhibitor: | 0.78 | CYP2C9-substrate: | 0.83 |
CYP2D6-inhibitor: | 0.478 | CYP2D6-substrate: | 0.89 |
CYP3A4-inhibitor: | 0.217 | CYP3A4-substrate: | 0.261 |
Clearance (CL): | 11.825 | Half-life (T1/2): | 0.737 |
hERG Blockers: | 0.043 | Human Hepatotoxicity (H-HT): | 0.124 |
Drug-inuced Liver Injury (DILI): | 0.771 | AMES Toxicity: | 0.141 |
Rat Oral Acute Toxicity: | 0.1 | Maximum Recommended Daily Dose: | 0.207 |
Skin Sensitization: | 0.908 | Carcinogencity: | 0.042 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.885 |
Respiratory Toxicity: | 0.294 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002452 | ![]() |
0.787 | D06GCK | ![]() |
0.363 | ||
ENC002776 | ![]() |
0.787 | D0K8KX | ![]() |
0.355 | ||
ENC005040 | ![]() |
0.747 | D04AIT | ![]() |
0.349 | ||
ENC002453 | ![]() |
0.729 | D0U3YB | ![]() |
0.330 | ||
ENC005039 | ![]() |
0.670 | D0Q0PR | ![]() |
0.325 | ||
ENC005868 | ![]() |
0.660 | D0AZ8C | ![]() |
0.307 | ||
ENC005867 | ![]() |
0.660 | D07MGA | ![]() |
0.292 | ||
ENC002759 | ![]() |
0.615 | D0NJ3V | ![]() |
0.279 | ||
ENC001998 | ![]() |
0.608 | D0Y7TS | ![]() |
0.270 | ||
ENC002772 | ![]() |
0.582 | D09DHY | ![]() |
0.269 |