PLUMBAGIN

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Synonyms
Status
Molecule Category Free-form
UNII YAS4TBQ4OQ
EPA CompTox DTXSID8075413

Structure

InChI Key VCMMXZQDRFWYSE-UHFFFAOYSA-N
Smiles CC1=CC(=O)c2c(O)cccc2C1=O
InChI
InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H8O3
Molecular Weight 188.18
AlogP 1.72
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 54.37
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 14.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A1
- - - - 51-86
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A2
- - - - 55
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1B Cytochrome P450 1B1
- - - - 40
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- - - - 12
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- - - - 11
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- - - - 10
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - - 15
Enzyme Hydrolase
- - - - 9.94-31.75
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase unique family
- - - - 60
Enzyme Phosphatase Protein Phosphatase Serine/threonine/tyrosine protein phosphatase
- 700 - - -
Enzyme Transferase
- 60 - - -
Ion channel Voltage-gated ion channel Transient receptor potential channel
460 - - - -
Transcription factor
- - - - 58.1
Unclassified protein
- 290 - - 87-92
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bacillus subtilis
- - - - 26-58
Electrophorus electricus
- - - - 31.75
Equus caballus
- - - - 9.94
Escherichia coli
- 290 - - 87-92
Homo sapiens
460-800 60-950 - - 10-86
Plasmodium falciparum
- 270 - - -

Cross References

Resources Reference
ChEBI 8273
ChEMBL CHEMBL295316
FDA SRS YAS4TBQ4OQ
Guide to Pharmacology 7003
KEGG C10387
PDB 90R
SureChEMBL SCHEMBL34186
ZINC ZINC000000058187
CONTENTS