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Name |
4-O-methylprenylterphenyllin
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Molecular Formula | C26H28O5 | |
IUPAC Name* |
3-(4-hydroxyphenyl)-2,5-dimethoxy-6-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]phenol
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SMILES |
COc1ccc(-c2c(OC)cc(-c3ccc(O)cc3)c(OC)c2O)cc1CC=C(C)C
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InChI |
InChI=1S/C26H28O5/c1-16(2)6-7-18-14-19(10-13-22(18)29-3)24-23(30-4)15-21(26(31-5)25(24)28)17-8-11-20(27)12-9-17/h6,8-15,27-28H,7H2,1-5H3
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InChIKey |
DDLPHCPTGHCTBS-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 | |
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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: | 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: | -4.767 | MDCK Permeability: | 0.00001510 |
Pgp-inhibitor: | 0.798 | Pgp-substrate: | 0.01 |
Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.397 |
30% Bioavailability (F30%): | 0.021 |
Blood-Brain-Barrier Penetration (BBB): | 0.008 | Plasma Protein Binding (PPB): | 95.52% |
Volume Distribution (VD): | 0.765 | Fu: | 2.59% |
CYP1A2-inhibitor: | 0.772 | CYP1A2-substrate: | 0.916 |
CYP2C19-inhibitor: | 0.96 | CYP2C19-substrate: | 0.107 |
CYP2C9-inhibitor: | 0.881 | CYP2C9-substrate: | 0.941 |
CYP2D6-inhibitor: | 0.358 | CYP2D6-substrate: | 0.936 |
CYP3A4-inhibitor: | 0.618 | CYP3A4-substrate: | 0.534 |
Clearance (CL): | 8.529 | Half-life (T1/2): | 0.233 |
hERG Blockers: | 0.254 | Human Hepatotoxicity (H-HT): | 0.202 |
Drug-inuced Liver Injury (DILI): | 0.82 | AMES Toxicity: | 0.048 |
Rat Oral Acute Toxicity: | 0.05 | Maximum Recommended Daily Dose: | 0.044 |
Skin Sensitization: | 0.277 | Carcinogencity: | 0.046 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.121 |
Respiratory Toxicity: | 0.049 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002452 | 0.837 | D06GCK | 0.409 | ||||
ENC002011 | 0.823 | D0Q9ON | 0.360 | ||||
ENC005867 | 0.811 | D09DHY | 0.339 | ||||
ENC002776 | 0.798 | D02LZB | 0.331 | ||||
ENC002453 | 0.687 | D0NJ3V | 0.331 | ||||
ENC002758 | 0.660 | D0A8FB | 0.323 | ||||
ENC005870 | 0.656 | D0Y7TS | 0.320 | ||||
ENC005871 | 0.656 | D0Q0PR | 0.306 | ||||
ENC005036 | 0.648 | D0VU8Q | 0.301 | ||||
ENC005039 | 0.646 | D01FFA | 0.290 |