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Name |
penicophenone B
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Molecular Formula | C18H20O6 | |
IUPAC Name* |
1-[2,4-dihydroxy-3-[(4-hydroxy-2,5-dimethoxyphenyl)methyl]-5-methylphenyl]ethanone
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|
SMILES |
COc1cc(Cc2c(O)c(C)cc(C(C)=O)c2O)c(OC)cc1O
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|
InChI |
InChI=1S/C18H20O6/c1-9-5-12(10(2)19)18(22)13(17(9)21)6-11-7-16(24-4)14(20)8-15(11)23-3/h5,7-8,20-22H,6H2,1-4H3
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InChIKey |
MPKMTYGPQBPDNO-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: | 332.35 | ALogp: | 2.9 |
HBD: | 3 | HBA: | 6 |
Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 96.2 | Aromatic Rings: | 2 |
Heavy Atoms: | 24 | QED Weighted: | 0.722 |
Caco-2 Permeability: | -4.966 | MDCK Permeability: | 0.00000989 |
Pgp-inhibitor: | 0.048 | Pgp-substrate: | 0.623 |
Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.105 |
30% Bioavailability (F30%): | 0.012 |
Blood-Brain-Barrier Penetration (BBB): | 0.009 | Plasma Protein Binding (PPB): | 97.63% |
Volume Distribution (VD): | 0.358 | Fu: | 3.96% |
CYP1A2-inhibitor: | 0.351 | CYP1A2-substrate: | 0.953 |
CYP2C19-inhibitor: | 0.217 | CYP2C19-substrate: | 0.318 |
CYP2C9-inhibitor: | 0.521 | CYP2C9-substrate: | 0.71 |
CYP2D6-inhibitor: | 0.232 | CYP2D6-substrate: | 0.712 |
CYP3A4-inhibitor: | 0.161 | CYP3A4-substrate: | 0.448 |
Clearance (CL): | 13.222 | Half-life (T1/2): | 0.871 |
hERG Blockers: | 0.063 | Human Hepatotoxicity (H-HT): | 0.172 |
Drug-inuced Liver Injury (DILI): | 0.517 | AMES Toxicity: | 0.043 |
Rat Oral Acute Toxicity: | 0.172 | Maximum Recommended Daily Dose: | 0.356 |
Skin Sensitization: | 0.921 | Carcinogencity: | 0.055 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.884 |
Respiratory Toxicity: | 0.2 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002470 | 0.506 | D06GCK | 0.357 | ||||
ENC005938 | 0.438 | D07MGA | 0.302 | ||||
ENC002461 | 0.430 | D00WVW | 0.298 | ||||
ENC002683 | 0.422 | D0AO5H | 0.298 | ||||
ENC006012 | 0.422 | D06QKV | 0.293 | ||||
ENC005977 | 0.417 | D0Y7TS | 0.287 | ||||
ENC002783 | 0.416 | D0QD1G | 0.287 | ||||
ENC002109 | 0.413 | D09DHY | 0.286 | ||||
ENC005978 | 0.409 | D0NJ3V | 0.286 | ||||
ENC002468 | 0.409 | D02LZB | 0.264 |