Compound ID	CDAMM01551
Common name	3\',4\'-Methylenedioxy-[2\'\',3\'\':7,8]furanoflavanone
IUPAC name	2-(1,3-benzodioxol-5-yl)-2,3-dihydrofuro[2,3-h]chromen-4-one
Molecular formula	C₁₈H₁₂O₅

Experimental data

Retention time	3
Adduct	[M+H]+
Actual mz	309.072
Theoretical mz	309.075
Error	9.63
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8019

Identifiers and class information

Inchi key	SXFFQMAXCHJUIA-UHFFFAOYNA-N
Smiles	O=C1C2=CC=C3OC=CC3=C2OC(C4=CC=C5OCOC5=C4)C1
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00014208
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	42607823
PlantCyc ID
UNPD ID	UNPD89608
Coconut ID	CNP0326531
LipidMAPS ID	LMPK12140068
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)	0
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	308.29
Computed dipole moment(dipole)	3.25
Total solvent accessible surface area (SASA)	485.85
Hydrophobic component of SASA (FOSA)	121.387
Hydrophilic component of SASA (FISA)	50.244
Pie component of the SASA (PISA)	314.219
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	876.854
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	4.75
Free energy of solvation of dipole (dip^2/V)	0.0120495
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.9119
Predicted polarizability in cubic angstroms (QPpolrz)	31.939
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.205
Predicted octanol/gas partition coefficient (QPlogPoct)	13.138
Predicted water/gas partition coefficient (QPlogPw)	8.046
Predicted octanol/water partition coefficient (QPlogPo/w)	2.723
Predicted aqueous solubility (QPlogS)	-2.937
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.541
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.456
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3306.99
Predicted brain/blood partition coefficient (QPlogBB)	0.161
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1802.17
Predicted skin permeability, log Kp (QPlogKp)	-1.339
PM3 calculated ionization potential (IP(ev))	8.906
PM3 calculated electron affinity (EA(eV))	0.553
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.107
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)	63.448
Number of nitrogen and oxygen atoms (#NandO)	5
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
P27338	MAOB	Monoamine oxidase B	T83011	SEA
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
P11511	CYP19A1	Cytochrome P450 19A1	T13260	SEA
P20151	KLK2	Kallikrein 2	T01908	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
P16152	CBR1	Carbonyl reductase [NADPH] 1	T70518	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T83011	DI0115	Dementia	[ICD-11: 6D80-6D8Z]	P27338	MAOB
T83011	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P27338	MAOB
T83011	DI0190	Hypertension	[ICD-11: BA00-BA04]	P27338	MAOB
T83011	DI0243	Malaria	[ICD-11: 1F40-1F45]	P27338	MAOB
T83011	DI0264	Migraine	[ICD-11: 8A80]	P27338	MAOB
T83011	DI0331	Parkinsonism	[ICD-11: 8A00]	P27338	MAOB
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T13260	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P11511	CYP19A1
T13260	DI0108	Cushing syndrome	[ICD-11: 5A70]	P11511	CYP19A1
T01908	DI0213	Innate/adaptive immunodeficiency	[ICD-11: 4A00]	P20151	KLK2
T70518	DI0037	Asthma	[ICD-11: CA23]	P16152	CBR1