Compound ID	CDAMM01564
Common name	Matterionate A
IUPAC name	3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]pentanoic acid
Molecular formula	C₃₀H₃₆O₁₄

Experimental data

Retention time	6.34
Adduct	[M+H]+
Actual mz	621.225
Theoretical mz	621.218
Error	10.98
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.4229

Identifiers and class information

Inchi key	SMLRKPPCBXFZQW-PKYCRGAMNA-N
Smiles	O=C(O)CC(O)(C)CC(=O)OCC1OC(OC=2C(=C(O)C=3C(=O)CC(OC3C2C)C4=CC=C(OC)C=C4)C)C(O)C(O)C1O
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00014358
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	53463456
PlantCyc ID
UNPD ID	UNPD185933
Coconut ID	CNP0213504
LipidMAPS ID	LMPK12140332
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	14
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	620.606
Computed dipole moment(dipole)	7.102
Total solvent accessible surface area (SASA)	859.379
Hydrophobic component of SASA (FOSA)	393.746
Hydrophilic component of SASA (FISA)	308.942
Pie component of the SASA (PISA)	156.691
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1699.85
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	14.55
Free energy of solvation of dipole (dip^2/V)	0.029669
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0338617
Globularity descriptor (glob)	0.801531
Predicted polarizability in cubic angstroms (QPpolrz)	54.381
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.1
Predicted octanol/gas partition coefficient (QPlogPoct)	32.825
Predicted water/gas partition coefficient (QPlogPw)	22.056
Predicted octanol/water partition coefficient (QPlogPo/w)	2.163
Predicted aqueous solubility (QPlogS)	-4.383
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.695
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.683
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2.95
Predicted brain/blood partition coefficient (QPlogBB)	-3.486
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.159
Predicted skin permeability, log Kp (QPlogKp)	-5.317
PM3 calculated ionization potential (IP(ev))	9.01
PM3 calculated electron affinity (EA(eV))	0.771
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-0.365
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	9.14
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)	229.966
Number of nitrogen and oxygen atoms (#NandO)	14
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
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
P60568	IL2	Interleukin-2	T61698	SEA
Q9NUW8	TDP1	Tyrosyl-DNA phosphodiesterase 1	T33492	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	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
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2