Compound ID	CDAMM01204
Common name	Pinocembrin 7-apiosyl-(1->5)-apiosyl-(1->2)-glucoside
IUPAC name	7-[3-[4-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one
Molecular formula	C₃₁H₃₈O₁₇

Experimental data

Retention time	18.72
Adduct	[M+Na]+
Actual mz	705.196
Theoretical mz	705.2
Error	6.55
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0088

Identifiers and class information

Inchi key	OGHKMYABKJLKTL-IRTSWMLXNA-N
Smiles	O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OCC(O)(COC5OCC(O)(CO)C5O)C4O)C=C2OC(C=6C=CC=CC6)C1
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
KNApSAcK ID	C00014305
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73820745
PlantCyc ID
UNPD ID	UNPD173116
Coconut ID	CNP0234400
LipidMAPS ID	LMPK12140145
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	9
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)	18
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	682.631
Computed dipole moment(dipole)	8.067
Total solvent accessible surface area (SASA)	948.643
Hydrophobic component of SASA (FOSA)	383.935
Hydrophilic component of SASA (FISA)	349.262
Pie component of the SASA (PISA)	215.447
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1851.39
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	23.45
Free energy of solvation of dipole (dip^2/V)	0.035152
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0699173
Globularity descriptor (glob)	0.768647
Predicted polarizability in cubic angstroms (QPpolrz)	58.438
Predicted hexadecane/gas partition coefficient (QPlogPC16)	21.315
Predicted octanol/gas partition coefficient (QPlogPoct)	44.987
Predicted water/gas partition coefficient (QPlogPw)	36.687
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.509
Predicted aqueous solubility (QPlogS)	-2.761
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.375
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.303
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	4.829
Predicted brain/blood partition coefficient (QPlogBB)	-4.462
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.552
Predicted skin permeability, log Kp (QPlogKp)	-5.469
PM3 calculated ionization potential (IP(ev))	9.303
PM3 calculated electron affinity (EA(eV))	0.333
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-1.49
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)	262.746
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
P11511	CYP19A1	Cytochrome P450 19A1	T13260	SwissTargetPrediction
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	SEA
P01112	HRAS	Transforming protein p21/H-Ras-1	T71081	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P14679	TYR	Tyrosinase	T97035	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
P16152	CBR1	Carbonyl reductase [NADPH] 1	T70518	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T13260	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P11511	CYP19A1
T13260	DI0108	Cushing syndrome	[ICD-11: 5A70]	P11511	CYP19A1
T20761	DI0095	Colorectal cancer	[ICD-11: 2B91]	P15692	VEGFA
T20761	DI0365	Retinopathy	[ICD-11: 9B71]	P15692	VEGFA
T20761	DI0430	Vascular system developmental anomaly	[ICD-11: LA90]	P15692	VEGFA
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T31621	DI0005	Acne vulgaris	[ICD-11: ED80]	P09038	FGF2
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T72038	DI0190	Hypertension	[ICD-11: BA00-BA04]	P17931	LGALS3
T72038	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P17931	LGALS3
T72038	DI0252	Melanoma	[ICD-11: 2C30]	P17931	LGALS3
T72038	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	P17931	LGALS3
T72038	DI0351	Psoriasis	[ICD-11: EA90]	P17931	LGALS3
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T70518	DI0037	Asthma	[ICD-11: CA23]	P16152	CBR1
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1