Compound ID	CDAMM01749
Common name	Chlorogenoquinone
IUPAC name	3-[3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Molecular formula	C₁₆H₁₆O₉

Experimental data

Retention time	7.81
Adduct	[M+H]+
Actual mz	353.084
Theoretical mz	353.086
Error	7.58
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.3601

Identifiers and class information

Inchi key	ITENTBHADJNDDH-RQOWECAXNA-N
Smiles	O=C(OC1CC(O)(C(=O)O)CC(O)C1O)C=CC=2C=CC(=O)C(=O)C2
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0029383
KNApSAcK ID
FooDB ID	FDB000460
DrugBank ID
ChEBI ID
Pubchem Compound ID	92002858
PlantCyc ID
UNPD ID
Coconut ID	CNP0307109
LipidMAPS ID
NANPDB ID	NANPDB_5285

Pharmacokinetic properties

Number of descriptor values(#stars)	3
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	8
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	352.297
Computed dipole moment(dipole)	5.192
Total solvent accessible surface area (SASA)	584.416
Hydrophobic component of SASA (FOSA)	126.245
Hydrophilic component of SASA (FISA)	331.502
Pie component of the SASA (PISA)	126.67
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1034.22
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	12.15
Free energy of solvation of dipole (dip^2/V)	0.0260614
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0415799
Globularity descriptor (glob)	0.846289
Predicted polarizability in cubic angstroms (QPpolrz)	31.308
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.961
Predicted octanol/gas partition coefficient (QPlogPoct)	23.595
Predicted water/gas partition coefficient (QPlogPw)	20.303
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.86
Predicted aqueous solubility (QPlogS)	-2.178
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.118
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.816
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1.802
Predicted brain/blood partition coefficient (QPlogBB)	-3.004
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.68
Predicted skin permeability, log Kp (QPlogKp)	-6.415
PM3 calculated ionization potential (IP(ev))	10.236
PM3 calculated electron affinity (EA(eV))	2.217
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-1.066
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	26.488
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)	199.834
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
O43826	SLC37A4	Glucose-6-phosphate translocase	T47306	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names