Compound ID	CDAMM00886
Common name	Thonningine A
IUPAC name	6-(1,3-benzodioxol-5-yl)-5-hydroxy-4,9-dimethoxy-2-prop-1-en-2-ylfuro[3,2-g]chromen-7-one
Molecular formula	C₂₃H₁₈O₈

Experimental data

Retention time	0.27
Adduct	[M+H]+
Actual mz	423.106
Theoretical mz	423.107
Error	3.02
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.3423

Identifiers and class information

Inchi key	DHHUFQCTMOFVTD-UHFFFAOYSA-N
Smiles	O=C1OC=2C(OC)=C3OC(=CC3=C(OC)C2C(O)=C1C=4C=CC=5OCOC5C4)C(=C)C
Superclass	Phenylpropanoids and polyketides
Class	Coumarins and derivatives

Plant source

Cinnamomum verum J. Presl

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID
KNApSAcK ID	C00010044
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	54715763
PlantCyc ID
UNPD ID	UNPD21042
Coconut ID	CNP0128795
LipidMAPS ID	LMPK12160034
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)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	422.39
Computed dipole moment(dipole)	7.89
Total solvent accessible surface area (SASA)	640.327
Hydrophobic component of SASA (FOSA)	342.612
Hydrophilic component of SASA (FISA)	79.419
Pie component of the SASA (PISA)	218.296
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1177.68
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	6.75
Free energy of solvation of dipole (dip^2/V)	0.0528633
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0105415
Globularity descriptor (glob)	0.842265
Predicted polarizability in cubic angstroms (QPpolrz)	39.851
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.488
Predicted octanol/gas partition coefficient (QPlogPoct)	18.706
Predicted water/gas partition coefficient (QPlogPw)	10.296
Predicted octanol/water partition coefficient (QPlogPo/w)	3.565
Predicted aqueous solubility (QPlogS)	-4.655
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.352
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.125
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1748.9
Predicted brain/blood partition coefficient (QPlogBB)	-0.484
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	905.212
Predicted skin permeability, log Kp (QPlogKp)	-1.734
PM3 calculated ionization potential (IP(ev))	8.758
PM3 calculated electron affinity (EA(eV))	1.14
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.291
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)	95.924
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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
Q02750	MAP2K1	Dual specificity mitogen-activated protein kinase kinase 1	T99057	SwissTargetPrediction
P49759	CLK1	Dual specificty protein kinase CLK1	T46685	SEA
Q9Y463	DYRK1B	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	T82720	SEA
Q9NWZ3	IRAK4	Interleukin-1 receptor-associated kinase 4	T55398	SwissTargetPrediction
Q9HAZ1	CLK4	Dual specificity protein kinase CLK4	T98225	SEA
P25101	EDNRA	Endothelin receptor ET-A	T23499	SEA
P49760	CLK2	Dual specificity protein kinase CLK2	T73725	SEA
P49761	CLK3	Dual specificity protein kinase CLK3	T21585	SEA
P24530	EDNRB	Endothelin receptor ET-B	T92828	SEA
P35557	GCK	Hexokinase type IV	T87166	SwissTargetPrediction
P19438	TNFRSF1A	Tumor necrosis factor receptor R1	T86552	SEA
H3BPQ1	TCF4	Transcription factor 7-like 2	T54646	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T99057	DI0262	Metastatic tumour	[ICD-11: 2D50-2E2Z]	Q02750	MAP2K1
T99057	DI0336	Phakomatoses/hamartoneoplastic syndrome	[ICD-11: LD2D]	Q02750	MAP2K1
T55398	DI0039	Atopic eczema	[ICD-11: EA80]	Q9NWZ3	IRAK4
T55398	DI0109	Cutaneous lupus erythematosus	[ICD-11: EB50-EB5Z]	Q9NWZ3	IRAK4
T55398	DI0241	Lymphoma	[ICD-11: 2A80-2A86]	Q9NWZ3	IRAK4
T55398	DI0339	Postoperative inflammation	[ICD-11: 1A00-CA43]	Q9NWZ3	IRAK4
T55398	DI0351	Psoriasis	[ICD-11: EA90]	Q9NWZ3	IRAK4
T55398	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q9NWZ3	IRAK4
T23499	DI0070	Cardiovascular disease	[ICD-11: BA00-BE2Z]	P25101	EDNRA
T23499	DI0356	Pulmonary hypertension	[ICD-11: BB01]	P25101	EDNRA
T23499	DI0425	Urinary system clinical symptom	[ICD-11: MF8Y]	P25101	EDNRA
T92828	DI0070	Cardiovascular disease	[ICD-11: BA00-BE2Z]	P24530	EDNRB
T92828	DI0356	Pulmonary hypertension	[ICD-11: BB01]	P24530	EDNRB
T87166	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P35557	GCK
T87166	DI0120	Diabetes mellitus	[ICD-11: 5A10]	P35557	GCK
T87166	DI0308	Obesity	[ICD-11: 5B80-5B81]	P35557	GCK
T87166	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P35557	GCK
T86552	DI0060	Brain cancer	[ICD-11: 2A00]	P19438	TNFRSF1A
T86552	DI0321	Ovarian cancer	[ICD-11: 2C73]	P19438	TNFRSF1A