Compound ID	CDAMM00901
Common name	Kaempferol 7-methyl ether 3-[3-hydroxy-3-methylglutaryl-(1->6)]-[apiosyl-(1->2)-galactoside]
IUPAC name	5-[[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
Molecular formula	C₃₃H₃₈O₁₉

Experimental data

Retention time	0.36
Adduct	[M+H]+
Actual mz	739.211
Theoretical mz	739.208
Error	3.41
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.2128

Identifiers and class information

Inchi key	XFTBRZGXKCHGKC-HLUKUQNVNA-N
Smiles	O=C(O)CC(O)(C)CC(=O)OCC1OC(OC=2C(=O)C3=C(O)C=C(OC)C=C3OC2C=4C=CC(O)=CC4)C(OC5OCC(O)(CO)C5O)C(O)C1O
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00013816
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73819190
PlantCyc ID
UNPD ID	UNPD134226
Coconut ID	CNP0274881
LipidMAPS ID	LMPK12112585
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	10
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	20
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	738.652
Computed dipole moment(dipole)	3.735
Total solvent accessible surface area (SASA)	984.404
Hydrophobic component of SASA (FOSA)	381.608
Hydrophilic component of SASA (FISA)	408.898
Pie component of the SASA (PISA)	193.898
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1951.22
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	20.9
Free energy of solvation of dipole (dip^2/V)	0.0071479
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0561723
Globularity descriptor (glob)	0.767119
Predicted polarizability in cubic angstroms (QPpolrz)	60.944
Predicted hexadecane/gas partition coefficient (QPlogPC16)	22.234
Predicted octanol/gas partition coefficient (QPlogPoct)	42.881
Predicted water/gas partition coefficient (QPlogPw)	32.615
Predicted octanol/water partition coefficient (QPlogPo/w)	0.152
Predicted aqueous solubility (QPlogS)	-3.476
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.495
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.417
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.333
Predicted brain/blood partition coefficient (QPlogBB)	-5.274
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.109
Predicted skin permeability, log Kp (QPlogKp)	-6.452
PM3 calculated ionization potential (IP(ev))	9.014
PM3 calculated electron affinity (EA(eV))	0.709
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	-1.176
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)	309.442
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
P00918	CA2	Carbonic anhydrase II	T20401	SwissTargetPrediction
P16083	NQO2	Quinone reductase 2	T75498	SwissTargetPrediction
P22748	CA4	Carbonic anhydrase IV	T53378	SEA
P15121	AKR1B1	Aldose reductase	T26623	SwissTargetPrediction
P60568	IL2	Interleukin-2	T61698	SEA
P51812	RPS6KA3	Ribosomal protein S6 kinase alpha 3	T03279	SwissTargetPrediction
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
P47989	XDH	Xanthine dehydrogenase	T40954	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T20401	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P00918	CA2
T20401	DI0137	Essential hypertension	[ICD-11: BA00]	P00918	CA2
T20401	DI0166	Glaucoma	[ICD-11: 9C61]	P00918	CA2
T20401	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P00918	CA2
T20401	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P00918	CA2
T20401	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P00918	CA2
T75498	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P16083	NQO2
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
T26623	DI0298	Neuropathy	[ICD-11: 8C0Z]	P15121	AKR1B1
T26623	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P15121	AKR1B1
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T03279	DI0249	Mature B-cell leukaemia	[ICD-11: 2A82]	P51812	RPS6KA3
T40954	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	P47989	XDH
T40954	DI0266	Mineral deficiency	[ICD-11: 5B5K]	P47989	XDH
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1