Compound ID	CDAMM01345
Common name	isoquercitrin 6\'\'-O-p-hydroxybenzoate
IUPAC name	[6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
Molecular formula	C₂₈H₂₆O₁₄

Experimental data

Retention time	0.48
Adduct	[M+H]+
Actual mz	587.137
Theoretical mz	587.139
Error	3.37
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9651

Identifiers and class information

Inchi key	IFJGZEDRSDXZES-USWJUXOUSA-N
Smiles	O=C(OCC1OC(OC2C(=O)C=3C(O)=CC(O)=CC3OC2C4=CC=C(O)C(O)=C4)C(O)C(O)C1O)C5=CC=C(O)C=C5
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163077301
PlantCyc ID
UNPD ID
Coconut ID	CNP0379502
LipidMAPS ID
NANPDB ID	NANPDB_289

Pharmacokinetic properties

Number of descriptor values(#stars)	6
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)	13
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	586.505
Computed dipole moment(dipole)	6.501
Total solvent accessible surface area (SASA)	740.593
Hydrophobic component of SASA (FOSA)	111.825
Hydrophilic component of SASA (FISA)	395.986
Pie component of the SASA (PISA)	232.783
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1472.91
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	16
Free energy of solvation of dipole (dip^2/V)	0.0286937
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0571596
Globularity descriptor (glob)	0.845349
Predicted polarizability in cubic angstroms (QPpolrz)	46.668
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.794
Predicted octanol/gas partition coefficient (QPlogPoct)	35.945
Predicted water/gas partition coefficient (QPlogPw)	28.923
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.919
Predicted aqueous solubility (QPlogS)	-2.66
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.66
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.145
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1.741
Predicted brain/blood partition coefficient (QPlogBB)	-3.914
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.515
Predicted skin permeability, log Kp (QPlogKp)	-6.749
PM3 calculated ionization potential (IP(ev))	9.132
PM3 calculated electron affinity (EA(eV))	0.596
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	-0.752
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)	245.493
Number of nitrogen and oxygen atoms (#NandO)	14
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
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P22748	CA4	Carbonic anhydrase IV	T53378	SEA
P05121	SERPINE1	Plasminogen activator inhibitor-1	T15556	SEA
P20151	KLK2	Kallikrein 2	T01908	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P01112	HRAS	Transforming protein p21/H-Ras-1	T71081	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P49763	PGF	Placenta growth factor	T70792	SEA
Q9NUW8	TDP1	Tyrosyl-DNA phosphodiesterase 1	T33492	SEA
P14679	TYR	Tyrosinase	T97035	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
P52209	PGD	6-phosphogluconate dehydrogenase	T76497	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
P16152	CBR1	Carbonyl reductase [NADPH] 1	T70518	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	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
T15556	DI0037	Asthma	[ICD-11: CA23]	P05121	SERPINE1
T15556	DI0405	Thrombosis	[ICD-11: DB61-GB90]	P05121	SERPINE1
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
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T70792	DI0095	Colorectal cancer	[ICD-11: 2B91]	P49763	PGF
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T76497	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P52209	PGD
T70518	DI0037	Asthma	[ICD-11: CA23]	P16152	CBR1
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1