Compound ID	CDAMM02873
Common name	[5\',5\']-Bisdihydroquercetin
IUPAC name	2-[3-[2,3-dihydroxy-5-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]-4,5-dihydroxyphenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
Molecular formula	C₃₀H₂₂O₁₄

Experimental data

Retention time	23.93
Adduct	[M+Na]+
Actual mz	629.09
Theoretical mz	629.09
Error	0.19
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.0759

Identifiers and class information

Inchi key	JIDRSYAHJIQYGX-IWYGMAQANA-N
Smiles	O=C1C=2C(O)=CC(O)=CC2OC(C3=CC(O)=C(O)C(=C3)C=4C=C(C=C(O)C4O)C5OC=6C=C(O)C=C(O)C6C(=O)C5O)C1O
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Convolvulus prostratus Forssk.

Clitoria ternatea L.

External sources

HMDB ID
KNApSAcK ID	C00006532
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162922179
PlantCyc ID
UNPD ID	UNPD154501
Coconut ID	CNP0191712
LipidMAPS ID
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)	11
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	606.495
Computed dipole moment(dipole)	7.731
Total solvent accessible surface area (SASA)	869.117
Hydrophobic component of SASA (FOSA)	40.712
Hydrophilic component of SASA (FISA)	512.606
Pie component of the SASA (PISA)	315.799
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1592.15
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	12.9
Free energy of solvation of dipole (dip^2/V)	0.0375351
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0419814
Globularity descriptor (glob)	0.758712
Predicted polarizability in cubic angstroms (QPpolrz)	53.517
Predicted hexadecane/gas partition coefficient (QPlogPC16)	20.954
Predicted octanol/gas partition coefficient (QPlogPoct)	38.645
Predicted water/gas partition coefficient (QPlogPw)	29.442
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.315
Predicted aqueous solubility (QPlogS)	-5.125
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.456
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.942
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.136
Predicted brain/blood partition coefficient (QPlogBB)	-6.036
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.033
Predicted skin permeability, log Kp (QPlogKp)	-8.798
PM3 calculated ionization potential (IP(ev))	9.087
PM3 calculated electron affinity (EA(eV))	0.621
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-0.335
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)	282.177
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
P20151	KLK2	Kallikrein 2	T01908	SEA
P52209	PGD	6-phosphogluconate dehydrogenase	T76497	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
P16152	CBR1	Carbonyl reductase [NADPH] 1	T70518	SEA
O75365	PTP4A3	Protein tyrosine phosphatase IVA 3	T78019	SEA
P26447	S100A4	S100 calcium-binding protein A4	T35265	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
T01908	DI0213	Innate/adaptive immunodeficiency	[ICD-11: 4A00]	P20151	KLK2
T76497	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P52209	PGD
T70518	DI0037	Asthma	[ICD-11: CA23]	P16152	CBR1
T35265	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P26447	S100A4