Compound ID	CDAMM02729
Common name	Kaempferol 3-apioside-7-rhamnosyl-(1->6)-(2\'\'-(E)-caffeoylglactoside)
IUPAC name	[2-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular formula	C₄₁H₄₄O₂₂

Experimental data

Retention time	5.34
Adduct	[M+H]+
Actual mz	889.244
Theoretical mz	889.239
Error	4.75
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3274

Identifiers and class information

Inchi key	AUTADROYLXMWLA-HLZORXINNA-N
Smiles	O=C(OC1C(O)C(O)C(OC1OC2=CC(O)=C3C(=O)C(OC4OCC(O)(CO)C4O)=C(OC3=C2)C=5C=CC(O)=CC5)COC6OC(C)C(O)C(O)C6O)C=CC7=CC=C(O)C(O)=C7
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00013801
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73746329
PlantCyc ID
UNPD ID	UNPD41034
Coconut ID	CNP0107117
LipidMAPS ID	LMPK12111968
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	16
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)	24
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	888.785
Computed dipole moment(dipole)	5.318
Total solvent accessible surface area (SASA)	1245.27
Hydrophobic component of SASA (FOSA)	361.054
Hydrophilic component of SASA (FISA)	540.206
Pie component of the SASA (PISA)	344.011
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2389.51
Number of hydrogen bond donors (donorHB)	11
Number of hydrogen bond acceptors (accptHB)	27.45
Free energy of solvation of dipole (dip^2/V)	0.0118353
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0731097
Globularity descriptor (glob)	0.694129
Predicted polarizability in cubic angstroms (QPpolrz)	77.349
Predicted hexadecane/gas partition coefficient (QPlogPC16)	30.289
Predicted octanol/gas partition coefficient (QPlogPoct)	58.453
Predicted water/gas partition coefficient (QPlogPw)	46.585
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.876
Predicted aqueous solubility (QPlogS)	-4.426
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.893
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-8.122
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.075
Predicted brain/blood partition coefficient (QPlogBB)	-8.358
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.017
Predicted skin permeability, log Kp (QPlogKp)	-7.959
PM3 calculated ionization potential (IP(ev))	9.028
PM3 calculated electron affinity (EA(eV))	0.892
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-1.669
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)	361.314
Number of nitrogen and oxygen atoms (#NandO)	22
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
P15121	AKR1B1	Aldose reductase	T26623	SEA
P60568	IL2	Interleukin-2	T61698	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
P47989	XDH	Xanthine dehydrogenase	T40954	SEA
O43826	SLC37A4	Glucose-6-phosphate translocase	T47306	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
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
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