Compound ID	CDAMM02774
Common name	Matteuorienate C
IUPAC name	3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(5-hydroxy-6,8-dimethyl-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methoxy]pentanoic acid
Molecular formula	C₂₉H₃₂O₁₃

Experimental data

Retention time	17.36
Adduct	[2M+Na]+
Actual mz	1199.37
Theoretical mz	1199.36
Error	13.99
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.6919

Identifiers and class information

Inchi key	KMYUBNLNPRIIHP-ACOUUHEYNA-N
Smiles	O=C(O)CC(O)(C)CC(=O)OCC1OC(OC=2C(=C(O)C=3C(=O)C=C(OC3C2C)C=4C=CC=CC4)C)C(O)C(O)C1O
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00013729
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	74977423
PlantCyc ID
UNPD ID	UNPD143265
Coconut ID	CNP0174560
LipidMAPS ID	LMPK12110145
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	13
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	588.564
Computed dipole moment(dipole)	9.027
Total solvent accessible surface area (SASA)	765.607
Hydrophobic component of SASA (FOSA)	267.717
Hydrophilic component of SASA (FISA)	305.3
Pie component of the SASA (PISA)	192.59
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1547.82
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	13.55
Free energy of solvation of dipole (dip^2/V)	0.0526441
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0353967
Globularity descriptor (glob)	0.845227
Predicted polarizability in cubic angstroms (QPpolrz)	49.282
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.823
Predicted octanol/gas partition coefficient (QPlogPoct)	31.026
Predicted water/gas partition coefficient (QPlogPw)	21.286
Predicted octanol/water partition coefficient (QPlogPo/w)	1.793
Predicted aqueous solubility (QPlogS)	-3.446
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.587
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.147
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3.194
Predicted brain/blood partition coefficient (QPlogBB)	-3.069
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.263
Predicted skin permeability, log Kp (QPlogKp)	-5.22
PM3 calculated ionization potential (IP(ev))	8.977
PM3 calculated electron affinity (EA(eV))	1.149
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-0.43
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	7.595
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)	219.954
Number of nitrogen and oxygen atoms (#NandO)	13
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
P30542	ADORA1	Adenosine A1 receptor	T92072	SwissTargetPrediction
P08183	ABCB1	P-glycoprotein 1	T25258	SEA
P60568	IL2	Interleukin-2	T61698	SEA
Q9NUW8	TDP1	Tyrosyl-DNA phosphodiesterase 1	T33492	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
Q13332	PTPRS	Receptor-type tyrosine-protein phosphatase S	T10147	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
P16220	CREB1	Cyclic AMP-responsive element-binding protein	T92098	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T92072	DI0319	Orthostatic hypotension	[ICD-11: BA21]	P30542	ADORA1
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
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
T10147	DI0057	Bone paget disease	[ICD-11: FB85]	Q13332	PTPRS
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1