Compound ID	CDAMM02210
Common name	4\',7-Di-O-methylcatechin
IUPAC name	2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromene-3,5-diol
Molecular formula	C₁₇H₁₈O₆

Experimental data

Retention time	9.72
Adduct	[M+H]+
Actual mz	319.118
Theoretical mz	319.117
Error	1.33
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9205

Identifiers and class information

Inchi key	MWTVZZZJXLZCEN-UHFFFAOYNA-N
Smiles	OC1=CC(=CC=C1OC)C2OC3=CC(OC)=CC(O)=C3CC2O
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0030663
KNApSAcK ID	C00008812
FooDB ID	FDB002574
DrugBank ID
ChEBI ID
Pubchem Compound ID	67233966
PlantCyc ID
UNPD ID	UNPD147920
Coconut ID	CNP0303134
LipidMAPS ID	LMPK12020143
NANPDB ID

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)	318.326
Computed dipole moment(dipole)	2.417
Total solvent accessible surface area (SASA)	565.279
Hydrophobic component of SASA (FOSA)	252.503
Hydrophilic component of SASA (FISA)	136.536
Pie component of the SASA (PISA)	176.24
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	982.679
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	5.45
Free energy of solvation of dipole (dip^2/V)	0.0059443
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0166991
Globularity descriptor (glob)	0.845622
Predicted polarizability in cubic angstroms (QPpolrz)	31.645
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.21
Predicted octanol/gas partition coefficient (QPlogPoct)	17.563
Predicted water/gas partition coefficient (QPlogPw)	11.866
Predicted octanol/water partition coefficient (QPlogPo/w)	2.154
Predicted aqueous solubility (QPlogS)	-3.726
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.179
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.87
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	502.493
Predicted brain/blood partition coefficient (QPlogBB)	-1.011
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	235.129
Predicted skin permeability, log Kp (QPlogKp)	-2.935
PM3 calculated ionization potential (IP(ev))	8.865
PM3 calculated electron affinity (EA(eV))	0.017
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-0.03
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	87.905
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)	87.276
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
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P22748	CA4	Carbonic anhydrase IV	T53378	SEA
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
P11511	CYP19A1	Cytochrome P450 19A1	T13260	SEA
P33527	ABCC1	Multidrug resistance-associated protein 1	T11288	SEA
P08183	ABCB1	P-glycoprotein 1	T25258	SEA
P18054	ALOX12	Arachidonate 12-lipoxygenase	T35527	SEA
P20151	KLK2	Kallikrein 2	T01908	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P49763	PGF	Placenta growth factor	T70792	SEA
Q9UNQ0	ABCG2	ATP-binding cassette sub-family G member 2	T56556	SEA
P37023	ACVRL1	Serine/threonine-protein kinase receptor R3	T36959	SEA
P14679	TYR	Tyrosinase	T97035	SEA
P60842	EIF4A1	Eukaryotic initiation factor 4A-I	T86805	SEA
P52209	PGD	6-phosphogluconate dehydrogenase	T76497	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
P16152	CBR1	Carbonyl reductase [NADPH] 1	T70518	SEA
Q9H4B7	TUBB1	Tubulin beta-1 chain	T84397	SEA
Q9NZ70	TAK1	TGF-beta-activated kinase 1	T04361	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
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T13260	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P11511	CYP19A1
T13260	DI0108	Cushing syndrome	[ICD-11: 5A70]	P11511	CYP19A1
T11288	DI0167	Gout	[ICD-11: FA25]	P33527	ABCC1
T25258	DI0238	Lung cancer	[ICD-11: 2C25]	P08183	ABCB1
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
T56556	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	Q9UNQ0	ABCG2
T56556	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q9UNQ0	ABCG2
T36959	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P37023	ACVRL1
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T86805	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P60842	EIF4A1
T76497	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P52209	PGD
T70518	DI0037	Asthma	[ICD-11: CA23]	P16152	CBR1
T84397	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q9H4B7	TUBB1
T04361	DI0250	Mature B-cell lymphoma	[ICD-11: 2A85]	Q9NZ70	TAK1