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Name |
2′-O-Methylprenylterphenyllin
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Molecular Formula | C26H28O5 | |
IUPAC Name* |
4-[4-(4-hydroxyphenyl)-2,3,6-trimethoxyphenyl]-2-(3-methylbut-2-enyl)phenol
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SMILES |
COc1cc(-c2ccc(O)cc2)c(OC)c(OC)c1-c1ccc(O)c(CC=C(C)C)c1
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InChI |
InChI=1S/C26H28O5/c1-16(2)6-7-18-14-19(10-13-22(18)28)24-23(29-3)15-21(25(30-4)26(24)31-5)17-8-11-20(27)12-9-17/h6,8-15,27-28H,7H2,1-5H3
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InChIKey |
UUUQUUCGEHTDAW-UHFFFAOYSA-N
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Synonyms |
NA
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CAS | NA | |
PubChem CID | NA | |
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: | 420.51 | ALogp: | 6.0 |
HBD: | 2 | HBA: | 5 |
Rotatable Bonds: | 7 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 68.2 | Aromatic Rings: | 3 |
Heavy Atoms: | 31 | QED Weighted: | 0.456 |
Caco-2 Permeability: | -4.738 | MDCK Permeability: | 0.00001400 |
Pgp-inhibitor: | 0.627 | Pgp-substrate: | 0.006 |
Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.237 |
30% Bioavailability (F30%): | 0.017 |
Blood-Brain-Barrier Penetration (BBB): | 0.011 | Plasma Protein Binding (PPB): | 95.08% |
Volume Distribution (VD): | 0.681 | Fu: | 2.64% |
CYP1A2-inhibitor: | 0.686 | CYP1A2-substrate: | 0.887 |
CYP2C19-inhibitor: | 0.958 | CYP2C19-substrate: | 0.104 |
CYP2C9-inhibitor: | 0.822 | CYP2C9-substrate: | 0.945 |
CYP2D6-inhibitor: | 0.409 | CYP2D6-substrate: | 0.934 |
CYP3A4-inhibitor: | 0.596 | CYP3A4-substrate: | 0.595 |
Clearance (CL): | 9.297 | Half-life (T1/2): | 0.291 |
hERG Blockers: | 0.253 | Human Hepatotoxicity (H-HT): | 0.142 |
Drug-inuced Liver Injury (DILI): | 0.522 | AMES Toxicity: | 0.058 |
Rat Oral Acute Toxicity: | 0.04 | Maximum Recommended Daily Dose: | 0.142 |
Skin Sensitization: | 0.318 | Carcinogencity: | 0.039 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.399 |
Respiratory Toxicity: | 0.037 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002452 | ![]() |
0.837 | D06GCK | ![]() |
0.372 | ||
ENC005868 | ![]() |
0.811 | D09DHY | ![]() |
0.339 | ||
ENC002776 | ![]() |
0.798 | D02LZB | ![]() |
0.331 | ||
ENC002011 | ![]() |
0.699 | D0Q9ON | ![]() |
0.325 | ||
ENC002453 | ![]() |
0.687 | D0Q0PR | ![]() |
0.323 | ||
ENC005869 | ![]() |
0.674 | D0A8FB | ![]() |
0.302 | ||
ENC002758 | ![]() |
0.660 | D0Y7TS | ![]() |
0.298 | ||
ENC005037 | ![]() |
0.619 | D0NJ3V | ![]() |
0.298 | ||
ENC005039 | ![]() |
0.612 | D06FOU | ![]() |
0.273 | ||
ENC005870 | ![]() |
0.590 | D0VU8Q | ![]() |
0.272 |