Plumbagin

Representations & DB's id
ChEBI:	CHEBI:8273
ChEMBL:	CHEMBL295316
PubChem:	10205
IUPAC:	5-hydroxy-2-methylnaphthalene-1,4-dione
Standard InChI:	InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3
Standard InChI Key:	VCMMXZQDRFWYSE-UHFFFAOYSA-N
SMILES:	CC1=CC(=O)c2c(C1=O)cccc2O

Molecular propeties
AlogP:	1.72
Hydrogen bonds acceptors:	3
Hydrogen bonds donors:	1
Rotatable bonds:	0
Number of rings:	2
Molecular Weight:	188.05
Topological polar surface area:	54.4
Number of aromatic rings:	1
Fsp3:	0.091
Number of carbons:	11

Plant sources

Part of plant	Plant name	Ref.
Fruit	Juglans regia

In vitro data

Activity Type	Activity Value	Target Name	UniProt ID
IC50	100000 nM	Mitogen-activated protein kinase kinase kinase 14	Q99558
Others	60 %	Mitogen-activated protein kinase kinase kinase 14	Q99558
Potency	22387.2 nM	ATP-dependent DNA helicase Q1	P46063
Potency	12589.3 nM	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Q99714
Potency	39810.7 nM	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Q99714
Potency	8912.5 nM	Lysine-specific demethylase 4D-like	B2RXH2
Potency	6309.6 nM	Lysine-specific demethylase 4D-like	B2RXH2
Potency	19952.6 nM	Caspase-7	P55210
Potency	28183.8 nM	Survival motor neuron protein	Q16637
Potency	39810.7 nM	Tyrosyl-DNA phosphodiesterase 1	Q9NUW8
Potency	25118.9 nM	Serine/threonine-protein kinase RAF	P04049
Potency	562.3 nM	Microtubule-associated protein tau	P10636
Potency	2511.9 nM	Microtubule-associated protein tau	P10636
Potency	7079.5 nM	MAP kinase ERK2	P28482
Potency	39810.7 nM	Aldehyde dehydrogenase 1A1	P00352
Potency	15848.9 nM	Aldehyde dehydrogenase 1A1	P00352
Potency	3162.3 nM	Arachidonate 15-lipoxygenase	P16050
Potency	631 nM	Microtubule-associated protein tau	P10636
Potency	3162.3 nM	Microtubule-associated protein tau	P10636
Potency	19952.6 nM	MAP kinase ERK2	P28482
Potency	10000 nM	MAP kinase ERK2	P28482
Potency	12589.3 nM	Dual specificity mitogen-activated protein kinase kinase 1	Q02750
Potency	5623.4 nM	MAP kinase ERK2	P28482
Potency	25118.9 nM	15-hydroxyprostaglandin dehydrogenase [NAD+]	P15428
Potency	31622.8 nM	Caspase-1	P29466
Potency	10000 nM	Cellular tumor antigen p53	P04637
Potency	3981.1 nM	Cellular tumor antigen p53	P04637
Potency	6309.6 nM	Cellular tumor antigen p53	P04637
Potency	794.3 nM	Cellular tumor antigen p53	P04637
Potency	12589.3 nM	Caspase-1	P29466
Potency	31622.8 nM	Bloom syndrome protein	P54132
Potency	31622.8 nM	Cytochrome P450 3A4	P08684
Potency	31622.8 nM	Cytochrome P450 3A4	P08684
Potency	39810.7 nM	Histone acetyltransferase GCN5	Q92830
Others	58.1 %	Signal transducer and activator of transcription 3	P40763
IC50	30800 nM	Receptor protein-tyrosine kinase erbB-2	P04626
Kd	2000 nM	Histone acetyltransferase p300	Q09472
IC50	2000 nM	Histone acetyltransferase p300	Q09472
IC50	20000 nM	Histone acetyltransferase p300	Q09472
IC50	2000 nM	Histone acetyltransferase p300	Q09472
IC50	50000 nM	Histone acetyltransferase PCAF	Q92831

Plumbagin

Representations & DB's id

Molecular propeties

Plant sources

In vitro data