Compound ID	CDAMM01065
Common name	Pyranoamentoflavone 7,4\'\'\'-dimethyl ether
IUPAC name	5-hydroxy-10-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-8-(4-methoxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
Molecular formula	C₃₇H₂₈O₁₀

Experimental data

Retention time	14.41
Adduct	[M+H]+
Actual mz	633.167
Theoretical mz	633.175
Error	12.75
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4227

Identifiers and class information

Inchi key	UEZGSUUEYWENHE-UHFFFAOYSA-N
Smiles	O=C1C=C(OC=2C=C(OC)C=C(O)C12)C=3C=CC(O)=C(C3)C4=C5OC(=CC(=O)C5=C(O)C=6C=CC(OC64)(C)C)C=7C=CC(OC)=CC7
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00014683
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	10532086
PlantCyc ID
UNPD ID	UNPD173495
Coconut ID	CNP0333792
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	6
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	632.622
Computed dipole moment(dipole)	7.745
Total solvent accessible surface area (SASA)	931.654
Hydrophobic component of SASA (FOSA)	307.44
Hydrophilic component of SASA (FISA)	211.876
Pie component of the SASA (PISA)	412.338
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1770.53
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	7.5
Free energy of solvation of dipole (dip^2/V)	0.0338808
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0080502
Globularity descriptor (glob)	0.759707
Predicted polarizability in cubic angstroms (QPpolrz)	64.788
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.534
Predicted octanol/gas partition coefficient (QPlogPoct)	28.353
Predicted water/gas partition coefficient (QPlogPw)	13.736
Predicted octanol/water partition coefficient (QPlogPo/w)	6.267
Predicted aqueous solubility (QPlogS)	-9.371
Conformation-independent predicted aqueous solubility (CIQPlogS)	-11.207
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.387
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	96.979
Predicted brain/blood partition coefficient (QPlogBB)	-2.246
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	39.726
Predicted skin permeability, log Kp (QPlogKp)	-3.396
PM3 calculated ionization potential (IP(ev))	8.829
PM3 calculated electron affinity (EA(eV))	0.706
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	1.661
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	73.282
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)	148.501
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P02766	TTR	Transthyretin	T86462	SEA
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
P33527	ABCC1	Multidrug resistance-associated protein 1	T11288	SEA
P08183	ABCB1	P-glycoprotein 1	T25258	SEA
O14746	TERT	Telomerase reverse transcriptase	T86052	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P49763	PGF	Placenta growth factor	T70792	SEA
Q9UNQ0	ABCG2	ATP-binding cassette sub-family G member 2	T56556	SEA
Q9NPH5	NOX4	NADPH oxidase 4	T29741	SEA
P47989	XDH	Xanthine dehydrogenase	T40954	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
P16152	CBR1	Carbonyl reductase [NADPH] 1	T70518	SEA
Q13332	PTPRS	Receptor-type tyrosine-protein phosphatase S	T10147	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	SEA
P16220	CREB1	Cyclic AMP-responsive element-binding protein	T92098	SEA
Q9UK17	KCND3	Voltage-gated potassium channel Kv4.3	T74500	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T86462	DI0026	Amyloidosis	[ICD-11: 5D00]	P02766	TTR
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T11288	DI0167	Gout	[ICD-11: FA25]	P33527	ABCC1
T25258	DI0238	Lung cancer	[ICD-11: 2C25]	P08183	ABCB1
T86052	DI0184	Human immunodeficiency virus disease	[ICD-11: 1C60-1C62]	O14746	TERT
T86052	DI0284	Myelodysplastic syndrome	[ICD-11: 2A37]	O14746	TERT
T86052	DI0326	Pancreatic cancer	[ICD-11: 2C10]	O14746	TERT
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
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T70792	DI0095	Colorectal cancer	[ICD-11: 2B91]	P49763	PGF
T56556	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	Q9UNQ0	ABCG2
T56556	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q9UNQ0	ABCG2
T29741	DI0146	Fibrosis	[ICD-11: GA14-GC01]	Q9NPH5	NOX4
T40954	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	P47989	XDH
T40954	DI0266	Mineral deficiency	[ICD-11: 5B5K]	P47989	XDH
T70518	DI0037	Asthma	[ICD-11: CA23]	P16152	CBR1
T10147	DI0057	Bone paget disease	[ICD-11: FB85]	Q13332	PTPRS
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP
T74500	DI0004	Acidosis	[ICD-11: 5C73]	Q9UK17	KCND3