Compound ID	CDAMM00350
Common name	Plumbagin
IUPAC name	5-hydroxy-2-methylnaphthalene-1,4-dione
Molecular formula	C₁₁H₈O₃

Experimental data

Retention time	61.588
Adduct	[M+H]+
Actual mz	189.055
Theoretical mz	189.055
Error	1.48
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.26

Identifiers and class information

Inchi key	VCMMXZQDRFWYSE-UHFFFAOYSA-N
Smiles	O=C1C=C(C(=O)C=2C=CC=C(O)C12)C
Superclass	Benzenoids
Class	Naphthalenes

Plant source

Plumbago zeylanica Linn.

External sources

HMDB ID
KNApSAcK ID	C00002852
FooDB ID	FDB005844
DrugBank ID
ChEBI ID	CHEBI:8273
Pubchem Compound ID	10205
PlantCyc ID	CPD-4461
UNPD ID	UNPD44441
Coconut ID
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	1
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	188.182
Computed dipole moment(dipole)	2.412
Total solvent accessible surface area (SASA)	388.651
Hydrophobic component of SASA (FOSA)	83.967
Hydrophilic component of SASA (FISA)	138.808
Pie component of the SASA (PISA)	165.876
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	627.009
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3.75
Free energy of solvation of dipole (dip^2/V)	0.0092796
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.911565
Predicted polarizability in cubic angstroms (QPpolrz)	19.881
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.308
Predicted octanol/gas partition coefficient (QPlogPoct)	8.448
Predicted water/gas partition coefficient (QPlogPw)	6.2
Predicted octanol/water partition coefficient (QPlogPo/w)	0.793
Predicted aqueous solubility (QPlogS)	-1.372
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.929
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.754
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	478.168
Predicted brain/blood partition coefficient (QPlogBB)	-0.61
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	222.851
Predicted skin permeability, log Kp (QPlogKp)	-3.397
PM3 calculated ionization potential (IP(ev))	9.608
PM3 calculated electron affinity (EA(eV))	1.575
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.607
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	79.548
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	0
Van der Waals surface area (PSA)	75.477
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P14902	IDO1	Indoleamine 2,3-dioxygenase	T89697	SwissTargetPrediction and SEA
P08575	PTPRC	Leukocyte common antigen	T43115	SEA
Q09472	EP300	Histone acetyltransferase p300	T25956	SwissTargetPrediction and SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SwissTargetPrediction and SEA
P04406	GAPDH	Glyceraldehyde-3-phosphate dehydrogenase liver	T39321	SEA
P00390	GSR	Glutathione reductase	T30803	SEA
P16885	PLCG2	Phospholipase C-gamma-2	T93922	SEA
P16152	CBR1	Carbonyl reductase [NADPH] 1	T70518	SEA
Q9UBC3	DNMT3B	DNA (cytosine-5)-methyltransferase 3B	T65501	SEA
O43826	SLC37A4	Glucose-6-phosphate translocase	T47306	SEA
O95551	TDP2	Tyrosyl-DNA phosphodiesterase 2	T04696	SEA
P09172	DBH	Dopamine beta hydroxylase	T74937	SEA
Q9NXA8	SIRT5	NAD-dependent deacetylase sirtuin-5	T91940	SEA
Q15717	ELAVL1	ELAV-like protein 1	T78349	SEA
P02675	FGB	Fibrin	T19414	SEA
H3BPQ1	TCF4	Transcription factor 7-like 2	T54646	SEA
O75365	PTP4A3	Protein tyrosine phosphatase IVA 3	T78019	SEA
P26447	S100A4	S100 calcium-binding protein A4	T35265	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T89697	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P14902	IDO1
T43115	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P08575	PTPRC
T43115	DI0414	Transplanted organ/tissue	[ICD-11: QB63]	P08575	PTPRC
T25956	DI0346	Prostate cancer	[ICD-11: 2C82]	Q09472	EP300
T25956	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q09472	EP300
T39321	DI0279	Muscular atrophy	[ICD-11: 8B61]	P04406	GAPDH
T39321	DI0280	Muscular dystrophy	[ICD-11: 8C70]	P04406	GAPDH
T30803	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P00390	GSR
T70518	DI0037	Asthma	[ICD-11: CA23]	P16152	CBR1
T65501	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q9UBC3	DNMT3B
T74937	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P09172	DBH
T74937	DI0341	Post-traumatic stress disorder	[ICD-11: 6B40]	P09172	DBH
T19414	DI0052	Bleeding disorder	[ICD-11: GA20-GA21]	P02675	FGB
T19414	DI0386	Skin postprocedural disorder	N.A	P02675	FGB
T35265	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P26447	S100A4