Compound ID	CDAMM00682
Common name	C.I. Natural Red 20
IUPAC name	5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione
Molecular formula	C₁₆H₁₆O₅

Experimental data

Retention time	7.4
Adduct	[M+H]+
Actual mz	289.106
Theoretical mz	289.107
Error	4.41
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.0975

Identifiers and class information

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

Plant source

Piper retrofractum Vahl

External sources

HMDB ID	HMDB0030579
KNApSAcK ID	C00000859
FooDB ID	FDB002470
DrugBank ID
ChEBI ID	CHEBI:2578
Pubchem Compound ID	5208
PlantCyc ID	CPD-9322
UNPD ID	UNPD187376
Coconut ID	CNP0315575
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)	6
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	288.299
Computed dipole moment(dipole)	4.177
Total solvent accessible surface area (SASA)	547.116
Hydrophobic component of SASA (FOSA)	203.322
Hydrophilic component of SASA (FISA)	201.89
Pie component of the SASA (PISA)	141.904
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	935.692
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	4.2
Free energy of solvation of dipole (dip^2/V)	0.0186481
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.845618
Predicted polarizability in cubic angstroms (QPpolrz)	28.795
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.285
Predicted octanol/gas partition coefficient (QPlogPoct)	11.927
Predicted water/gas partition coefficient (QPlogPw)	6.188
Predicted octanol/water partition coefficient (QPlogPo/w)	2.123
Predicted aqueous solubility (QPlogS)	-3.409
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.847
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.707
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	120.608
Predicted brain/blood partition coefficient (QPlogBB)	-1.68
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	50.284
Predicted skin permeability, log Kp (QPlogKp)	-4.164
PM3 calculated ionization potential (IP(ev))	9.195
PM3 calculated electron affinity (EA(eV))	1.599
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-0.044
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	76.629
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)	112.771
Number of nitrogen and oxygen atoms (#NandO)	5
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
O75908	SOAT2	Acyl coenzyme A:cholesterol acyltransferase 2	T14463	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T14463	DI0017	Adrenal cancer	[ICD-11: 2D11]	O75908	SOAT2