Compound ID	CDAMM01059
Common name	2\',7-Dihydroxy-4\'-methoxy-8-prenylflavan
IUPAC name	2-(2-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-7-ol
Molecular formula	C₂₁H₂₄O₄

Experimental data

Retention time	10.71
Adduct	[M+H]+
Actual mz	341.178
Theoretical mz	341.174
Error	11.79
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9182

Identifiers and class information

Inchi key	LCGZWKGCXCRMAL-UHFFFAOYNA-N
Smiles	OC1=CC=C2C(OC(C3=CC=C(OC)C=C3O)CC2)=C1CC=C(C)C
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0036399
KNApSAcK ID
FooDB ID	FDB015278
DrugBank ID
ChEBI ID
Pubchem Compound ID	9819315
PlantCyc ID
UNPD ID	UNPD92095
Coconut ID	CNP0328385
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	5
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	340.418
Computed dipole moment(dipole)	3.394
Total solvent accessible surface area (SASA)	641.098
Hydrophobic component of SASA (FOSA)	359.624
Hydrophilic component of SASA (FISA)	75.992
Pie component of the SASA (PISA)	205.482
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1137.87
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	3
Free energy of solvation of dipole (dip^2/V)	0.0101232
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0066178
Globularity descriptor (glob)	0.822185
Predicted polarizability in cubic angstroms (QPpolrz)	38.136
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.217
Predicted octanol/gas partition coefficient (QPlogPoct)	16.822
Predicted water/gas partition coefficient (QPlogPw)	7.958
Predicted octanol/water partition coefficient (QPlogPo/w)	4.666
Predicted aqueous solubility (QPlogS)	-5.84
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.569
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.389
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1884.8
Predicted brain/blood partition coefficient (QPlogBB)	-0.487
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	981.475
Predicted skin permeability, log Kp (QPlogKp)	-1.716
PM3 calculated ionization potential (IP(ev))	8.812
PM3 calculated electron affinity (EA(eV))	-0.167
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.824
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	54.247
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
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
P16083	NQO2	Quinone reductase 2	T75498	SEA
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
Q92731	ESR2	Estrogen receptor beta	T80896	SwissTargetPrediction
P11511	CYP19A1	Cytochrome P450 19A1	T13260	SwissTargetPrediction and SEA
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SEA
P03372	ESR1	Estrogen receptor alpha	T02506	SwissTargetPrediction
P49286	MTNR1B	Melatonin receptor 1B	T48268	SEA
P37023	ACVRL1	Serine/threonine-protein kinase receptor R3	T36959	SEA
P14679	TYR	Tyrosinase	T97035	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T75498	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P16083	NQO2
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
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
T13260	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P11511	CYP19A1
T13260	DI0108	Cushing syndrome	[ICD-11: 5A70]	P11511	CYP19A1
T16347	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P18031	PTPN1
T16347	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P18031	PTPN1
T16347	DI0308	Obesity	[ICD-11: 5B80-5B81]	P18031	PTPN1
T16347	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P18031	PTPN1
T02506	DI0106	COVID-19	[ICD-11: 1D6Y]	P03372	ESR1
T48268	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P49286	MTNR1B
T36959	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P37023	ACVRL1
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR