Compound ID	CDAMM00551
Common name	Hesperidin
IUPAC name	5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Molecular formula	C₂₈H₃₄O₁₅

Experimental data

Retention time	12.75
Adduct	[M+H]+
Actual mz	611.198
Theoretical mz	611.197
Error	1.35
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.2543

Identifiers and class information

Inchi key	QUQPHWDTPGMPEX-SHXQGXTJNA-N
Smiles	O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(OC)C(O)=C5)C1
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Piper longum L.

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0003265
KNApSAcK ID	C00000970
FooDB ID	FDB002680
DrugBank ID
ChEBI ID	CHEBI:28775
Pubchem Compound ID	3594
PlantCyc ID	CPD-7075
UNPD ID	UNPD129344
Coconut ID	CNP0140888
LipidMAPS ID	LMPK12140451
NANPDB ID	NANPDB_5299

Pharmacokinetic properties

Number of descriptor values(#stars)	8
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)	14
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	610.568
Computed dipole moment(dipole)	6.021
Total solvent accessible surface area (SASA)	874.459
Hydrophobic component of SASA (FOSA)	384.357
Hydrophilic component of SASA (FISA)	334.836
Pie component of the SASA (PISA)	155.266
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1661.64
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	20.05
Free energy of solvation of dipole (dip^2/V)	0.021814
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.060663
Globularity descriptor (glob)	0.775859
Predicted polarizability in cubic angstroms (QPpolrz)	52.838
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.822
Predicted octanol/gas partition coefficient (QPlogPoct)	39.477
Predicted water/gas partition coefficient (QPlogPw)	32.07
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.173
Predicted aqueous solubility (QPlogS)	-3.263
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.33
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.899
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	6.617
Predicted brain/blood partition coefficient (QPlogBB)	-3.989
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2.181
Predicted skin permeability, log Kp (QPlogKp)	-5.799
PM3 calculated ionization potential (IP(ev))	8.91
PM3 calculated electron affinity (EA(eV))	0.073
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	-1.178
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)	238.223
Number of nitrogen and oxygen atoms (#NandO)	15
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
Number of violations of Jorgensenâ€™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
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
P11511	CYP19A1	Cytochrome P450 19A1	T13260	SwissTargetPrediction and SEA
P20151	KLK2	Kallikrein 2	T01908	SEA
P60568	IL2	Interleukin-2	T61698	SEA
Q9NUW8	TDP1	Tyrosyl-DNA phosphodiesterase 1	T33492	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	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
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
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
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A
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