Compound ID	CDAMM00911
Common name	Hoslunddiol
IUPAC name	6-(4,5-dihydroxy-6-methyloxan-2-yl)-5-hydroxy-7-methoxy-2-phenylchromen-4-one
Molecular formula	C₂₂H₂₂O₇

Experimental data

Retention time	0.43
Adduct	[M+H]+
Actual mz	399.143
Theoretical mz	399.144
Error	3.2
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1236

Identifiers and class information

Inchi key	URTJMLCOGKHVDK-CGTUWMBANA-N
Smiles	O=C1C=C(OC=2C=C(OC)C(=C(O)C12)C3OC(C)C(O)C(O)C3)C=4C=CC=CC4
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00006416
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	74977419
PlantCyc ID
UNPD ID	UNPD12542
Coconut ID	CNP0243388
LipidMAPS ID	LMPK12110140
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)	4
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	398.412
Computed dipole moment(dipole)	3.407
Total solvent accessible surface area (SASA)	674.751
Hydrophobic component of SASA (FOSA)	245.359
Hydrophilic component of SASA (FISA)	156.332
Pie component of the SASA (PISA)	273.059
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1209.11
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	8.1
Free energy of solvation of dipole (dip^2/V)	0.0095976
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0169768
Globularity descriptor (glob)	0.813452
Predicted polarizability in cubic angstroms (QPpolrz)	42.274
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.94
Predicted octanol/gas partition coefficient (QPlogPoct)	21.545
Predicted water/gas partition coefficient (QPlogPw)	14.289
Predicted octanol/water partition coefficient (QPlogPo/w)	2.63
Predicted aqueous solubility (QPlogS)	-5.019
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.065
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.853
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	326.137
Predicted brain/blood partition coefficient (QPlogBB)	-1.253
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	147.364
Predicted skin permeability, log Kp (QPlogKp)	-3.055
PM3 calculated ionization potential (IP(ev))	9.145
PM3 calculated electron affinity (EA(eV))	0.716
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.158
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	87.328
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)	108.053
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
Q99720	SIGMAR1	Sigma opioid receptor	T46360	SEA
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P15121	AKR1B1	Aldose reductase	T26623	SEA
Q6B0I6	KDM4D	Lysine-specific demethylase 4D	T17036	SEA
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
P33527	ABCC1	Multidrug resistance-associated protein 1	T11288	SEA
P08183	ABCB1	P-glycoprotein 1	T25258	SEA
O95271	TNKS	Tankyrase-1	T83059	SEA
P60568	IL2	Interleukin-2	T61698	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
P43354	NR4A2	Orphan nuclear receptor NURR1	T67163	SEA
Q96HK3	CALM	Calmodulin	T39610	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
T46360	DI0105	Cough	[ICD-11: MD12]	Q99720	SIGMAR1
T26623	DI0298	Neuropathy	[ICD-11: 8C0Z]	P15121	AKR1B1
T26623	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P15121	AKR1B1
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
T83059	DI0060	Brain cancer	[ICD-11: 2A00]	O95271	TNKS
T83059	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	O95271	TNKS
T83059	DI0321	Ovarian cancer	[ICD-11: 2C73]	O95271	TNKS
T83059	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	O95271	TNKS
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
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
T39610	DI0068	Cardiac arrhythmia	[ICD-11: BC9Z]	Q96HK3	CALM
T39610	DI0243	Malaria	[ICD-11: 1F40-1F45]	Q96HK3	CALM
T39610	DI0370	Schizophrenia	[ICD-11: 6A20]	Q96HK3	CALM
T74500	DI0004	Acidosis	[ICD-11: 5C73]	Q9UK17	KCND3