Compound ID	CDAMM00936
Common name	5-Methoxy-galloyl-1,4-galactarolactone
IUPAC name	[1-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-methoxy-2-oxoethyl] 3,4,5-trihydroxybenzoate
Molecular formula	C₁₄H₁₄O₁₁

Experimental data

Retention time	0.45
Adduct	[M+H]+
Actual mz	359.056
Theoretical mz	359.061
Error	14.97
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.2909

Identifiers and class information

Inchi key	RQUDYYZIFCIQQF-UHFFFAOYNA-N
Smiles	O=C(OC(C(=O)OC)C1OC(=O)C(O)C1O)C2=CC(O)=C(O)C(O)=C2
Superclass	Benzenoids
Class	Benzene and substituted derivatives

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0037203
KNApSAcK ID
FooDB ID	FDB016208
DrugBank ID
ChEBI ID
Pubchem Compound ID	85241966
PlantCyc ID
UNPD ID	UNPD177106
Coconut ID	CNP0154855
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	9
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	358.258
Computed dipole moment(dipole)	6.05
Total solvent accessible surface area (SASA)	584.282
Hydrophobic component of SASA (FOSA)	147.586
Hydrophilic component of SASA (FISA)	365.292
Pie component of the SASA (PISA)	71.404
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1016.05
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	12.65
Free energy of solvation of dipole (dip^2/V)	0.0360224
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.048412
Globularity descriptor (glob)	0.83654
Predicted polarizability in cubic angstroms (QPpolrz)	29.411
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.838
Predicted octanol/gas partition coefficient (QPlogPoct)	24.797
Predicted water/gas partition coefficient (QPlogPw)	21.893
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.033
Predicted aqueous solubility (QPlogS)	-2.032
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.186
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.517
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3.403
Predicted brain/blood partition coefficient (QPlogBB)	-3.459
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.063
Predicted skin permeability, log Kp (QPlogKp)	-7.136
PM3 calculated ionization potential (IP(ev))	9.291
PM3 calculated electron affinity (EA(eV))	0.623
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-1.022
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	11.6
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)	214.315
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’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
P05121	SERPINE1	Plasminogen activator inhibitor-1	T15556	SEA
Q9NUW8	TDP1	Tyrosyl-DNA phosphodiesterase 1	T33492	SEA
P52209	PGD	6-phosphogluconate dehydrogenase	T76497	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T15556	DI0037	Asthma	[ICD-11: CA23]	P05121	SERPINE1
T15556	DI0405	Thrombosis	[ICD-11: DB61-GB90]	P05121	SERPINE1
T76497	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P52209	PGD
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP