Compound ID	CDAMM00367
Common name	Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin
IUPAC name	2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Molecular formula	C₄₅H₃₈O₁₉

Experimental data

Retention time	30.022
Adduct	[M+H]+
Actual mz	883.214
Theoretical mz	883.208
Error	6.34
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.24

Identifiers and class information

Inchi key	RGJAJCOCOZWPNI-UHFFFAOYNA-N
Smiles	OC=1C=C(O)C2=C(OC(C3=CC(O)=C(O)C(O)=C3)C(O)C2C4=C(O)C=C(O)C5=C4OC(C6=CC=C(O)C(O)=C6)C(O)C5C=7C(O)=CC(O)=C8C7OC(C9=CC=C(O)C(O)=C9)C(O)C8)C1
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Plumbago zeylanica Linn.

Baliospermum solanifolium (Burm.) Suresh

External sources

HMDB ID	HMDB0038374
KNApSAcK ID	C00009119
FooDB ID	FDB017717
DrugBank ID
ChEBI ID
Pubchem Compound ID	131752347
PlantCyc ID
UNPD ID	UNPD176373
Coconut ID
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	14
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)	16
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	882.784
Computed dipole moment(dipole)	5.953
Total solvent accessible surface area (SASA)	1123.67
Hydrophobic component of SASA (FOSA)	88.026
Hydrophilic component of SASA (FISA)	631.738
Pie component of the SASA (PISA)	403.906
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2251.2
Number of hydrogen bond donors (donorHB)	16
Number of hydrogen bond acceptors (accptHB)	17.1
Free energy of solvation of dipole (dip^2/V)	0.0157402
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.060872
Globularity descriptor (glob)	0.739268
Predicted polarizability in cubic angstroms (QPpolrz)	77.523
Predicted hexadecane/gas partition coefficient (QPlogPC16)	30.309
Predicted octanol/gas partition coefficient (QPlogPoct)	61.375
Predicted water/gas partition coefficient (QPlogPw)	46.216
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.343
Predicted aqueous solubility (QPlogS)	-5.612
Conformation-independent predicted aqueous solubility (CIQPlogS)	-10.786
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.677
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.01
Predicted brain/blood partition coefficient (QPlogBB)	-8.107
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.002
Predicted skin permeability, log Kp (QPlogKp)	-10.203
PM3 calculated ionization potential (IP(ev))	8.744
PM3 calculated electron affinity (EA(eV))	0.075
Number of likely metabolic reactions (#metab)	22
Prediction of binding to human serum albumin (QPlogKhsa)	-0.418
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	351.075
Number of nitrogen and oxygen atoms (#NandO)	19
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
Number of violations of Jorgensen’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
P08253	MMP2	Matrix metalloproteinase 2	T68251	SwissTargetPrediction
P14780	MMP9	Matrix metalloproteinase 9	T54156	SwissTargetPrediction
P20151	KLK2	Kallikrein 2	T01908	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SwissTargetPrediction and SEA
P49763	PGF	Placenta growth factor	T70792	SwissTargetPrediction and 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
T68251	DI0238	Lung cancer	[ICD-11: 2C25]	P08253	MMP2
T54156	DI0219	Ischaemic/haemorrhagic stroke	[ICD-11: 8B20]	P14780	MMP9
T54156	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P14780	MMP9
T54156	DI0395	Stomach cancer	[ICD-11: 2B72]	P14780	MMP9
T54156	DI0419	Ulcerative colitis	[ICD-11: DD71]	P14780	MMP9
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