Compound ID	CDAMM00910
Common name	5,7,4\'-Trihydroxyflavanone 7-O-arabinosylglucoside
IUPAC name	5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Molecular formula	C₂₆H₃₀O₁₄

Experimental data

Retention time	0.47
Adduct	[2M+H]+
Actual mz	1133.34
Theoretical mz	1133.34
Error	6.82
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0024

Identifiers and class information

Inchi key	RDZXIOLHICKFEI-JENCJMJWNA-N
Smiles	O=C1C2=C(O)C=C(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(O)C=C5)C1
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00008215
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	74819367
PlantCyc ID
UNPD ID	UNPD106609
Coconut ID	CNP0170867
LipidMAPS ID	LMPK12140249
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	7
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)	566.515
Computed dipole moment(dipole)	4.825
Total solvent accessible surface area (SASA)	822.281
Hydrophobic component of SASA (FOSA)	241.777
Hydrophilic component of SASA (FISA)	372.711
Pie component of the SASA (PISA)	207.792
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1545.16
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	19.3
Free energy of solvation of dipole (dip^2/V)	0.0150647
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0620992
Globularity descriptor (glob)	0.786069
Predicted polarizability in cubic angstroms (QPpolrz)	49.32
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.339
Predicted octanol/gas partition coefficient (QPlogPoct)	38.063
Predicted water/gas partition coefficient (QPlogPw)	32.041
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.704
Predicted aqueous solubility (QPlogS)	-2.974
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.822
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.985
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2.894
Predicted brain/blood partition coefficient (QPlogBB)	-4.241
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.892
Predicted skin permeability, log Kp (QPlogKp)	-6.408
PM3 calculated ionization potential (IP(ev))	9.35
PM3 calculated electron affinity (EA(eV))	0.428
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	-1.211
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)	232.272
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
P27338	MAOB	Monoamine oxidase B	T83011	SEA
P11511	CYP19A1	Cytochrome P450 19A1	T13260	SwissTargetPrediction and SEA
P20151	KLK2	Kallikrein 2	T01908	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P14679	TYR	Tyrosinase	T97035	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
P47989	XDH	Xanthine dehydrogenase	T40954	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
P16152	CBR1	Carbonyl reductase [NADPH] 1	T70518	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	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
T83011	DI0115	Dementia	[ICD-11: 6D80-6D8Z]	P27338	MAOB
T83011	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P27338	MAOB
T83011	DI0190	Hypertension	[ICD-11: BA00-BA04]	P27338	MAOB
T83011	DI0243	Malaria	[ICD-11: 1F40-1F45]	P27338	MAOB
T83011	DI0264	Migraine	[ICD-11: 8A80]	P27338	MAOB
T83011	DI0331	Parkinsonism	[ICD-11: 8A00]	P27338	MAOB
T13260	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P11511	CYP19A1
T13260	DI0108	Cushing syndrome	[ICD-11: 5A70]	P11511	CYP19A1
T01908	DI0213	Innate/adaptive immunodeficiency	[ICD-11: 4A00]	P20151	KLK2
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T40954	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	P47989	XDH
T40954	DI0266	Mineral deficiency	[ICD-11: 5B5K]	P47989	XDH
T70518	DI0037	Asthma	[ICD-11: CA23]	P16152	CBR1
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1