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Name |
phelligridin B
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Molecular Formula | C15H12O7 | |
IUPAC Name* |
methyl 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-carboxylate
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SMILES |
COC(=O)C1=C(C=C(OC1=O)/C=C/C2=CC(=C(C=C2)O)O)O
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InChI |
InChI=1S/C15H12O7/c1-21-14(19)13-12(18)7-9(22-15(13)20)4-2-8-3-5-10(16)11(17)6-8/h2-7,16-18H,1H3/b4-2+
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InChIKey |
ONQOQEBOMCDRPX-DUXPYHPUSA-N
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Synonyms |
phelligridin B; CHEMBL470046
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CAS | NA | |
PubChem CID | 54729711 | |
ChEMBL ID | CHEMBL470046 |
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: | 304.25 | ALogp: | 2.3 |
HBD: | 3 | HBA: | 7 |
Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 113.0 | Aromatic Rings: | 2 |
Heavy Atoms: | 22 | QED Weighted: | 0.588 |
Caco-2 Permeability: | -4.904 | MDCK Permeability: | 0.00001530 |
Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.436 |
Human Intestinal Absorption (HIA): | 0.156 | 20% Bioavailability (F20%): | 0.182 |
30% Bioavailability (F30%): | 0.985 |
Blood-Brain-Barrier Penetration (BBB): | 0.102 | Plasma Protein Binding (PPB): | 98.46% |
Volume Distribution (VD): | 0.435 | Fu: | 4.48% |
CYP1A2-inhibitor: | 0.958 | CYP1A2-substrate: | 0.533 |
CYP2C19-inhibitor: | 0.099 | CYP2C19-substrate: | 0.053 |
CYP2C9-inhibitor: | 0.545 | CYP2C9-substrate: | 0.893 |
CYP2D6-inhibitor: | 0.311 | CYP2D6-substrate: | 0.78 |
CYP3A4-inhibitor: | 0.555 | CYP3A4-substrate: | 0.12 |
Clearance (CL): | 10.074 | Half-life (T1/2): | 0.905 |
hERG Blockers: | 0.047 | Human Hepatotoxicity (H-HT): | 0.463 |
Drug-inuced Liver Injury (DILI): | 0.965 | AMES Toxicity: | 0.026 |
Rat Oral Acute Toxicity: | 0.053 | Maximum Recommended Daily Dose: | 0.111 |
Skin Sensitization: | 0.845 | Carcinogencity: | 0.37 |
Eye Corrosion: | 0.005 | Eye Irritation: | 0.758 |
Respiratory Toxicity: | 0.114 |
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0.439 | ||
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0.333 | ||
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0.320 | ||
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0.315 | ||
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0.303 | ||
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0.293 | ||
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0.290 |