Compound ID	CDAMM01534
Common name	4beta-(2-Aminoethylthio)catechin
IUPAC name	4-(2-aminoethylsulfanyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Molecular formula	C₁₇H₁₉NO₆S

Experimental data

Retention time	10.3
Adduct	[M+H]+
Actual mz	366.1
Theoretical mz	366.1
Error	1.3
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8252

Identifiers and class information

Inchi key	RTWGDOBXVVOEQF-UHFFFAOYNA-N
Smiles	OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2SCCN)C1
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

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

External sources

HMDB ID	HMDB0037475
KNApSAcK ID
FooDB ID	FDB016540
DrugBank ID
ChEBI ID
Pubchem Compound ID	17860344
PlantCyc ID
UNPD ID	UNPD107094
Coconut ID	CNP0276841
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
Number of non-conjugated amine groups (#amine)	1
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)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	365.4
Computed dipole moment(dipole)	4.027
Total solvent accessible surface area (SASA)	613.416
Hydrophobic component of SASA (FOSA)	108.888
Hydrophilic component of SASA (FISA)	280.348
Pie component of the SASA (PISA)	205.61
Weakly polar component of the SASA (WPSA)	18.571
Total solvent accesible volume (volume)	1073.95
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	6.95
Free energy of solvation of dipole (dip^2/V)	0.0151033
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0299763
Globularity descriptor (glob)	0.826796
Predicted polarizability in cubic angstroms (QPpolrz)	33.01
Predicted hexadecane/gas partition coefficient (QPlogPC16)	13.315
Predicted octanol/gas partition coefficient (QPlogPoct)	25.47
Predicted water/gas partition coefficient (QPlogPw)	19.62
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.008
Predicted aqueous solubility (QPlogS)	-1.784
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.118
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.041
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	5.423
Predicted brain/blood partition coefficient (QPlogBB)	-2.269
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2.46
Predicted skin permeability, log Kp (QPlogKp)	-7.161
PM3 calculated ionization potential (IP(ev))	8.853
PM3 calculated electron affinity (EA(eV))	0.325
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-0.499
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	27.08
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)	140.954
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
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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