Compound ID	CDAMM00357
Common name	(-)-Epigallocatechin
IUPAC name	(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Molecular formula	C₁₅H₁₄O₇

Experimental data

Retention time	25.379
Adduct	[M+H]+
Actual mz	307.084
Theoretical mz	307.081
Error	7.72
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.27

Identifiers and class information

Inchi key	XMOCLSLCDHWDHP-JTFITGRYNA-N
Smiles	OC=1C=C(O)C2=C(OC(C3=CC(O)=C(O)C(O)=C3)C(O)C2)C1
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Plumbago zeylanica Linn.

Baliospermum solanifolium (Burm.) Suresh

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

External sources

HMDB ID	HMDB0038361
KNApSAcK ID	C00008817
FooDB ID	FDB004421
DrugBank ID	DB03823
ChEBI ID	CHEBI:42255
Pubchem Compound ID	72277
PlantCyc ID	CPD-10358
UNPD ID	UNPD20600
Coconut ID
LipidMAPS ID	LMPK12020002
NANPDB ID	NANPDB_1245

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)	306.271
Computed dipole moment(dipole)	6.591
Total solvent accessible surface area (SASA)	521.159
Hydrophobic component of SASA (FOSA)	65.841
Hydrophilic component of SASA (FISA)	286.366
Pie component of the SASA (PISA)	168.951
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	893.37
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	6.2
Free energy of solvation of dipole (dip^2/V)	0.0486226
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0291405
Globularity descriptor (glob)	0.860761
Predicted polarizability in cubic angstroms (QPpolrz)	27.36
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.079
Predicted octanol/gas partition coefficient (QPlogPoct)	22.139
Predicted water/gas partition coefficient (QPlogPw)	17.642
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.187
Predicted aqueous solubility (QPlogS)	-2.373
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.446
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.591
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	19.067
Predicted brain/blood partition coefficient (QPlogBB)	-2.375
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	6.848
Predicted skin permeability, log Kp (QPlogKp)	-5.626
PM3 calculated ionization potential (IP(ev))	8.819
PM3 calculated electron affinity (EA(eV))	-0.022
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	-0.547
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	35.808
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)	137.479
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P22748	CA4	Carbonic anhydrase IV	T53378	SEA
P20151	KLK2	Kallikrein 2	T01908	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P49763	PGF	Placenta growth factor	T70792	SEA
P52209	PGD	6-phosphogluconate dehydrogenase	T76497	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
P16152	CBR1	Carbonyl reductase [NADPH] 1	T70518	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T53378	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P22748	CA4
T53378	DI0166	Glaucoma	[ICD-11: 9C61]	P22748	CA4
T53378	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P22748	CA4
T01908	DI0213	Innate/adaptive immunodeficiency	[ICD-11: 4A00]	P20151	KLK2
T20761	DI0095	Colorectal cancer	[ICD-11: 2B91]	P15692	VEGFA
T20761	DI0365	Retinopathy	[ICD-11: 9B71]	P15692	VEGFA
T20761	DI0430	Vascular system developmental anomaly	[ICD-11: LA90]	P15692	VEGFA
T70792	DI0095	Colorectal cancer	[ICD-11: 2B91]	P49763	PGF
T76497	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P52209	PGD
T70518	DI0037	Asthma	[ICD-11: CA23]	P16152	CBR1