Compound ID	CDAMM00799
Common name	3,4-Methylenedioxybenzaldehyde
IUPAC name	1,3-benzodioxole-5-carbaldehyde
Molecular formula	C₈H₆O₃

Experimental data

Retention time	12.6
Adduct	[M+H]+
Actual mz	151.041
Theoretical mz	151.039
Error	12.08
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.5573

Identifiers and class information

Inchi key	SATCULPHIDQDRE-UHFFFAOYSA-N
Smiles	O=CC1=CC=C2OCOC2=C1
Superclass	Organoheterocyclic compounds
Class	Benzodioxoles

Plant source

Cinnamomum verum J. Presl

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

External sources

HMDB ID	HMDB0032612
KNApSAcK ID	C00002666
FooDB ID	FDB010553
DrugBank ID
ChEBI ID	CHEBI:8240
Pubchem Compound ID	8438
PlantCyc ID
UNPD ID	UNPD64754
Coconut ID	CNP0179491
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	1
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	150.134
Computed dipole moment(dipole)	3.634
Total solvent accessible surface area (SASA)	304.143
Hydrophobic component of SASA (FOSA)	90.191
Hydrophilic component of SASA (FISA)	77.262
Pie component of the SASA (PISA)	136.689
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	482.531
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.0273686
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.978221
Predicted polarizability in cubic angstroms (QPpolrz)	13.82
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.859
Predicted octanol/gas partition coefficient (QPlogPoct)	6.194
Predicted water/gas partition coefficient (QPlogPw)	5.133
Predicted octanol/water partition coefficient (QPlogPo/w)	0.486
Predicted aqueous solubility (QPlogS)	-0.122
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.112
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.536
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1833.24
Predicted brain/blood partition coefficient (QPlogBB)	-0.035
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	952.49
Predicted skin permeability, log Kp (QPlogKp)	-2.366
PM3 calculated ionization potential (IP(ev))	9.299
PM3 calculated electron affinity (EA(eV))	0.673
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	-0.96
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	88.195
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)	55.894
Number of nitrogen and oxygen atoms (#NandO)	3
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
P11509	CYP2A6	Cytochrome P450 2A6	T06455	SEA
P11309	PIM1	Serine/threonine-protein kinase PIM1	T50594	SEA
Q15078	CDK5R1	Cyclin-dependent kinase 5/CDK5 activator 1	T09513	SEA
Q9Y463	DYRK1B	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	T82720	SEA
P25101	EDNRA	Endothelin receptor ET-A	T23499	SEA
Q00535	CDK5	Cyclin-dependent kinase 5/CDK5 activator 1	T20973	SEA
P49761	CLK3	Dual specificity protein kinase CLK3	T21585	SEA
P17936	IGFBP3	Insulin-like growth factor binding protein 3	T33455	SEA
Q92630	DYRK2	Dual-specificity tyrosine-phosphorylation regulated kinase 2	T39486	SEA
P51843	NR0B1	Orphan nuclear receptor DAX-1	T23191	SEA
Q7RTX1	TAS1R1	Taste receptor	T41263	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
T06455	DI0283	Mycosis fungoides	[ICD-11: 2B01]	P11509	CYP2A6
T06455	DI0351	Psoriasis	[ICD-11: EA90]	P11509	CYP2A6
T50594	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P11309	PIM1
T50594	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P11309	PIM1
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
T20973	DI0308	Obesity	[ICD-11: 5B80-5B81]	Q00535	CDK5
T33455	DI0115	Dementia	[ICD-11: 6D80-6D8Z]	P17936	IGFBP3
T41263	DI0078	Cholera	[ICD-11: 1A00]	Q7RTX1	TAS1R1