Compound ID	CDAMM02675
Common name	6-Hydroxyluteolin 3\'-methyl ether 7-[6\'\'-(3-hydroxy-3-methylglutaryl)glucoside]
IUPAC name	5-[[6-[5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
Molecular formula	C₂₈H₃₀O₁₆

Experimental data

Retention time	9.64
Adduct	[M+H]+
Actual mz	623.163
Theoretical mz	623.16
Error	4.05
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4627

Identifiers and class information

Inchi key	UIKVEVPMKBTFAC-BTWQCSLQNA-N
Smiles	O=C(O)CC(O)(C)CC(=O)OCC1OC(OC=2C=C3OC(=CC(=O)C3=C(O)C2O)C=4C=CC(O)=C(OC)C4)C(O)C(O)C1O
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00004517
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	44258513
PlantCyc ID
UNPD ID	UNPD111708
Coconut ID	CNP0241882
LipidMAPS ID	LMPK12111214
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)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	16
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	622.535
Computed dipole moment(dipole)	12.176
Total solvent accessible surface area (SASA)	870.372
Hydrophobic component of SASA (FOSA)	294.098
Hydrophilic component of SASA (FISA)	405.656
Pie component of the SASA (PISA)	170.617
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1666.45
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	15.8
Free energy of solvation of dipole (dip^2/V)	0.0889611
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.044466
Globularity descriptor (glob)	0.781008
Predicted polarizability in cubic angstroms (QPpolrz)	51.893
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.202
Predicted octanol/gas partition coefficient (QPlogPoct)	36.659
Predicted water/gas partition coefficient (QPlogPw)	26.555
Predicted octanol/water partition coefficient (QPlogPo/w)	0.553
Predicted aqueous solubility (QPlogS)	-3.868
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.249
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.082
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.357
Predicted brain/blood partition coefficient (QPlogBB)	-4.835
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.118
Predicted skin permeability, log Kp (QPlogKp)	-6.859
PM3 calculated ionization potential (IP(ev))	8.842
PM3 calculated electron affinity (EA(eV))	0.695
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	-0.791
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)	278.408
Number of nitrogen and oxygen atoms (#NandO)	16
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
P15121	AKR1B1	Aldose reductase	T26623	SwissTargetPrediction
P09917	ALOX5	Arachidonate 5-lipoxygenase	T00140	SEA
P08183	ABCB1	P-glycoprotein 1	T25258	SEA
P60568	IL2	Interleukin-2	T61698	SEA
Q9NUW8	TDP1	Tyrosyl-DNA phosphodiesterase 1	T33492	SEA
Q9UNQ0	ABCG2	ATP-binding cassette sub-family G member 2	T56556	SEA
Q9NPH5	NOX4	NADPH oxidase 4	T29741	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
P47989	XDH	Xanthine dehydrogenase	T40954	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
Q13332	PTPRS	Receptor-type tyrosine-protein phosphatase S	T10147	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	SEA
P16220	CREB1	Cyclic AMP-responsive element-binding protein	T92098	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA
Q9UK17	KCND3	Voltage-gated potassium channel Kv4.3	T74500	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T26623	DI0298	Neuropathy	[ICD-11: 8C0Z]	P15121	AKR1B1
T26623	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P15121	AKR1B1
T00140	DI0037	Asthma	[ICD-11: CA23]	P09917	ALOX5
T00140	DI0147	Filariasis	[ICD-11: 1F66]	P09917	ALOX5
T00140	DI0403	Thrombocytopenia	[ICD-11: 3B64]	P09917	ALOX5
T25258	DI0238	Lung cancer	[ICD-11: 2C25]	P08183	ABCB1
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T56556	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	Q9UNQ0	ABCG2
T56556	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q9UNQ0	ABCG2
T29741	DI0146	Fibrosis	[ICD-11: GA14-GC01]	Q9NPH5	NOX4
T40954	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	P47989	XDH
T40954	DI0266	Mineral deficiency	[ICD-11: 5B5K]	P47989	XDH
T10147	DI0057	Bone paget disease	[ICD-11: FB85]	Q13332	PTPRS
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1
T74500	DI0004	Acidosis	[ICD-11: 5C73]	Q9UK17	KCND3