Compound ID	CDAMM01287
Common name	[4,8\'\':4\'\',8\'\'\'\'-Terflavan]-3,3\'\',3\'\'\'\',4\',4\'\'\',4\'\'\'\',4\'\'\'\'\',5,5\'\',5\'\'\'\',7,7\'\',7\'\'\'\'-tridecol
IUPAC name	2-(4-hydroxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,4,5,7-tetrol
Molecular formula	C₄₅H₃₈O₁₆

Experimental data

Retention time	17.71
Adduct	[M+Na]+
Actual mz	857.211
Theoretical mz	857.205
Error	7.21
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.2542

Identifiers and class information

Inchi key	PXMVHFKJSCHILV-UHFFFAOYNA-N
Smiles	OC1=CC=C(C=C1)C2OC=3C=C(O)C=C(O)C3C(C4=C(O)C=C(O)C5=C4OC(C6=CC=C(O)C=C6)C(O)C5C=7C(O)=CC(O)=C8C7OC(C9=CC=C(O)C=C9)C(O)C8O)C2O
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0039144
KNApSAcK ID	C00009065
FooDB ID	FDB018664
DrugBank ID
ChEBI ID
Pubchem Compound ID	131752563
PlantCyc ID
UNPD ID	UNPD72822
Coconut ID	CNP0159291
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	10
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)	13
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	834.786
Computed dipole moment(dipole)	8.966
Total solvent accessible surface area (SASA)	992.685
Hydrophobic component of SASA (FOSA)	75.103
Hydrophilic component of SASA (FISA)	470.867
Pie component of the SASA (PISA)	446.715
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2103.09
Number of hydrogen bond donors (donorHB)	13
Number of hydrogen bond acceptors (accptHB)	15.8
Free energy of solvation of dipole (dip^2/V)	0.0382212
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0573875
Globularity descriptor (glob)	0.799698
Predicted polarizability in cubic angstroms (QPpolrz)	73.931
Predicted hexadecane/gas partition coefficient (QPlogPC16)	26.681
Predicted octanol/gas partition coefficient (QPlogPoct)	55.064
Predicted water/gas partition coefficient (QPlogPw)	40.085
Predicted octanol/water partition coefficient (QPlogPo/w)	1.232
Predicted aqueous solubility (QPlogS)	-5.155
Conformation-independent predicted aqueous solubility (CIQPlogS)	-10.762
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.903
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.339
Predicted brain/blood partition coefficient (QPlogBB)	-5.129
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.088
Predicted skin permeability, log Kp (QPlogKp)	-7.376
PM3 calculated ionization potential (IP(ev))	8.583
PM3 calculated electron affinity (EA(eV))	-0.091
Number of likely metabolic reactions (#metab)	18
Prediction of binding to human serum albumin (QPlogKhsa)	0.031
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)	285.217
Number of nitrogen and oxygen atoms (#NandO)	16
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
Q92731	ESR2	Estrogen receptor beta	T80896	SEA
P03372	ESR1	Estrogen receptor alpha	T02506	SEA
P20151	KLK2	Kallikrein 2	T01908	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P49763	PGF	Placenta growth factor	T70792	SEA
P52209	PGD	6-phosphogluconate dehydrogenase	T76497	SEA
P16152	CBR1	Carbonyl reductase [NADPH] 1	T70518	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T80896	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q92731	ESR2
T80896	DI0108	Cushing syndrome	[ICD-11: 5A70]	Q92731	ESR2
T80896	DI0254	Menopausal disorder	[ICD-11: GA30]	Q92731	ESR2
T80896	DI0432	Vasomotor/allergic rhinitis	[ICD-11: CA08]	Q92731	ESR2
T02506	DI0106	COVID-19	[ICD-11: 1D6Y]	P03372	ESR1
T01908	DI0213	Innate/adaptive immunodeficiency	[ICD-11: 4A00]	P20151	KLK2
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
T70792	DI0095	Colorectal cancer	[ICD-11: 2B91]	P49763	PGF
T76497	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P52209	PGD
T70518	DI0037	Asthma	[ICD-11: CA23]	P16152	CBR1