Compound ID	CDAMM00356
Common name	Epicatechin
IUPAC name	(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Molecular formula	C₁₅H₁₄O₆

Experimental data

Retention time	32.726
Adduct	[M+H]+
Actual mz	291.088
Theoretical mz	291.086
Error	4.46
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.84

Identifiers and class information

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

Plant source

Plumbago zeylanica Linn.

Baliospermum solanifolium (Burm.) Suresh

External sources

HMDB ID	HMDB0001871
KNApSAcK ID	C00000947
FooDB ID	FDB002571
DrugBank ID
ChEBI ID	CHEBI:90
Pubchem Compound ID	72276
PlantCyc ID	CPD-1961
UNPD ID	UNPD107895
Coconut ID
LipidMAPS ID	LMPK12020001
NANPDB ID	NANPDB_291

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)	5
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	290.272
Computed dipole moment(dipole)	5.174
Total solvent accessible surface area (SASA)	511.529
Hydrophobic component of SASA (FOSA)	66.812
Hydrophilic component of SASA (FISA)	239.374
Pie component of the SASA (PISA)	205.344
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	871.744
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	5.45
Free energy of solvation of dipole (dip^2/V)	0.0307046
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0238238
Globularity descriptor (glob)	0.862755
Predicted polarizability in cubic angstroms (QPpolrz)	27.484
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.573
Predicted octanol/gas partition coefficient (QPlogPoct)	19.939
Predicted water/gas partition coefficient (QPlogPw)	15.563
Predicted octanol/water partition coefficient (QPlogPo/w)	0.469
Predicted aqueous solubility (QPlogS)	-2.616
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.474
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.732
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	53.201
Predicted brain/blood partition coefficient (QPlogBB)	-1.882
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	20.76
Predicted skin permeability, log Kp (QPlogKp)	-4.728
PM3 calculated ionization potential (IP(ev))	8.842
PM3 calculated electron affinity (EA(eV))	-0.059
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-0.412
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	60.584
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)	115.939
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
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
O43570	CA12	Carbonic anhydrase XII	T16987	SEA
P02766	TTR	Transthyretin	T86462	SEA
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P23280	CA6	Carbonic anhydrase VI	T06569	SEA
P22748	CA4	Carbonic anhydrase IV	T53378	SEA
Q92731	ESR2	Estrogen receptor beta	T80896	SEA
P05186	ALPL	Alkaline phosphatase, tissue-nonspecific isozyme	T09538	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
T16987	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	O43570	CA12
T16987	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	O43570	CA12
T86462	DI0026	Amyloidosis	[ICD-11: 5D00]	P02766	TTR
T06569	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P23280	CA6
T06569	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P23280	CA6
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
T80896	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q92731	ESR2
T80896	DI0108	Cushing syndrome	[ICD-11: 5A70]	Q92731	ESR2
T80896	DI0254	Menopausal disorder	[ICD-11: GA30]	Q92731	ESR2
T80896	DI0432	Vasomotor/allergic rhinitis	[ICD-11: CA08]	Q92731	ESR2
T09538	DI0164	Genetic prion disease	[ICD-11: 8E02]	P05186	ALPL
T09538	DI0330	Parasitic infection	[ICD-11: 1D0Y-1G2Z]	P05186	ALPL
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