Compound ID	CDAMM01219
Common name	7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4\'-glucoside
IUPAC name	3-hydroxy-5-[5-hydroxy-6,8-dimethoxy-2-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxochromen-7-yl]oxy-3-methyl-5-oxopentanoic acid
Molecular formula	C₃₀H₃₄O₁₇

Experimental data

Retention time	22.34
Adduct	[M+NH4]+
Actual mz	684.213
Theoretical mz	684.214
Error	1.93
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5595

Identifiers and class information

Inchi key	FPEYXBLVSDJZDD-UHFFFAOYNA-N
Smiles	O=C(O)CC(O)(C)CC(=O)OC1=C(OC)C(O)=C2C(=O)C=C(OC2=C1OC)C=3C=CC(OC4OC(CO)C(O)C(O)C4O)=C(OC)C3
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Cinnamomum verum J. Presl

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

External sources

HMDB ID	HMDB0037337
KNApSAcK ID	C00004445
FooDB ID	FDB016359
DrugBank ID
ChEBI ID
Pubchem Compound ID	74977947
PlantCyc ID
UNPD ID	UNPD32604
Coconut ID	CNP0258146
LipidMAPS ID	LMPK12111462
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)	17
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	666.588
Computed dipole moment(dipole)	6.758
Total solvent accessible surface area (SASA)	916.05
Hydrophobic component of SASA (FOSA)	421.256
Hydrophilic component of SASA (FISA)	386.207
Pie component of the SASA (PISA)	108.587
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1800.11
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	18
Free energy of solvation of dipole (dip^2/V)	0.0253703
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0439378
Globularity descriptor (glob)	0.781229
Predicted polarizability in cubic angstroms (QPpolrz)	56.008
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.565
Predicted octanol/gas partition coefficient (QPlogPoct)	36.792
Predicted water/gas partition coefficient (QPlogPw)	26.592
Predicted octanol/water partition coefficient (QPlogPo/w)	0.692
Predicted aqueous solubility (QPlogS)	-3.768
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.326
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.782
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.546
Predicted brain/blood partition coefficient (QPlogBB)	-4.68
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.187
Predicted skin permeability, log Kp (QPlogKp)	-6.623
PM3 calculated ionization potential (IP(ev))	9.091
PM3 calculated electron affinity (EA(eV))	1.137
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	-0.872
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)	272.362
Number of nitrogen and oxygen atoms (#NandO)	17
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
P60568	IL2	Interleukin-2	T61698	SEA
Q9UNQ0	ABCG2	ATP-binding cassette sub-family G member 2	T56556	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	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
P05231	IL6	Interleukin-6	T32578	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
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
T10147	DI0057	Bone paget disease	[ICD-11: FB85]	Q13332	PTPRS
T32578	DI0028	Anemia	[ICD-11: 3A00-3A9Z]	P05231	IL6
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1