Compound ID	CDAMM02444
Common name	6-(3,4-Methylenedioxyphenyl)-3,5-hexadien-2-one
IUPAC name	6-(1,3-benzodioxol-5-yl)hexa-3,5-dien-2-one
Molecular formula	C₁₃H₁₂O₃

Experimental data

Retention time	9.88
Adduct	[M+NH4]+
Actual mz	234.113
Theoretical mz	234.113
Error	1.61
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.3644

Identifiers and class information

Inchi key	IDYPDRFMVHXYEC-HZDAAVBUSA-N
Smiles	O=C(C=CC=CC1=CC=C2OCOC2=C1)C
Superclass	Organoheterocyclic compounds
Class	Benzodioxoles

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0032035
KNApSAcK ID	C00036514
FooDB ID	FDB008736
DrugBank ID
ChEBI ID
Pubchem Compound ID	74012103
PlantCyc ID
UNPD ID	UNPD193265
Coconut ID	CNP0138868
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	2
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	216.236
Computed dipole moment(dipole)	3.082
Total solvent accessible surface area (SASA)	452.564
Hydrophobic component of SASA (FOSA)	213.809
Hydrophilic component of SASA (FISA)	52.488
Pie component of the SASA (PISA)	186.266
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	746.872
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.012715
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.879662
Predicted polarizability in cubic angstroms (QPpolrz)	22.304
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.826
Predicted octanol/gas partition coefficient (QPlogPoct)	8.62
Predicted water/gas partition coefficient (QPlogPw)	4.777
Predicted octanol/water partition coefficient (QPlogPo/w)	2.318
Predicted aqueous solubility (QPlogS)	-2.147
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.516
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.367
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3148.85
Predicted brain/blood partition coefficient (QPlogBB)	-0.19
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1709.2
Predicted skin permeability, log Kp (QPlogKp)	-1.351
PM3 calculated ionization potential (IP(ev))	8.816
PM3 calculated electron affinity (EA(eV))	1.08
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	-0.362
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)	47.786
Number of nitrogen and oxygen atoms (#NandO)	3
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
P27338	MAOB	Monoamine oxidase B	T83011	SEA
Q8NER1	TRPV1	Vanilloid receptor	T83193	SEA
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA
P20701	ITGAL	Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2	T35640	SEA
P10276	RARA	Retinoic acid receptor alpha	T94085	SEA
P05362	ICAM1	Intercellular adhesion molecule-1	T26203	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
P17936	IGFBP3	Insulin-like growth factor binding protein 3	T33455	SEA
P24530	EDNRB	Endothelin receptor ET-B	T92828	SEA
Q92630	DYRK2	Dual-specificity tyrosine-phosphorylation regulated kinase 2	T39486	SEA
P19438	TNFRSF1A	Tumor necrosis factor receptor R1	T86552	SEA
Q16236	NFE2L2	Nuclear factor erythroid 2-related factor 2	T88505	SEA
P13631	RARG	Retinoic acid receptor gamma	T82146	SEA
P10826	RARB	Retinoic acid receptor beta	T61657	SEA
Q99527	GPER1	G-protein coupled estrogen receptor 1	T65236	SEA
P51843	NR0B1	Orphan nuclear receptor DAX-1	T23191	SEA
Q7RTX1	TAS1R1	Taste receptor	T41263	SEA
P05107	ITGB2	Integrin beta-2	T10513	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
T83193	DI0163	General pain disorder	[ICD-11: 8E43]	Q8NER1	TRPV1
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1
T35640	DI0351	Psoriasis	[ICD-11: EA90]	P20701	ITGAL
T35640	DI0436	Visual system disease	[ICD-11: 9E1Z]	P20701	ITGAL
T94085	DI0025	Alzheimer disease	[ICD-11: 8A20]	P10276	RARA
T94085	DI0251	Mature T-cell lymphoma	[ICD-11: 2A90]	P10276	RARA
T26203	DI0436	Visual system disease	[ICD-11: 9E1Z]	P05362	ICAM1
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
T92828	DI0070	Cardiovascular disease	[ICD-11: BA00-BE2Z]	P24530	EDNRB
T92828	DI0356	Pulmonary hypertension	[ICD-11: BB01]	P24530	EDNRB
T86552	DI0060	Brain cancer	[ICD-11: 2A00]	P19438	TNFRSF1A
T86552	DI0321	Ovarian cancer	[ICD-11: 2C73]	P19438	TNFRSF1A
T88505	DI0038	Ataxic disorder	[ICD-11: 8A03]	Q16236	NFE2L2
T82146	DI0005	Acne vulgaris	[ICD-11: ED80]	P13631	RARG
T82146	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P13631	RARG
T82146	DI0225	Kaposi sarcoma	[ICD-11: 2B57]	P13631	RARG
T82146	DI0277	Muscle calcification/ossification	[ICD-11: FB31]	P13631	RARG
T82146	DI0351	Psoriasis	[ICD-11: EA90]	P13631	RARG
T61657	DI0225	Kaposi sarcoma	[ICD-11: 2B57]	P10826	RARB
T65236	DI0100	Contraceptive management	[ICD-11: QA21]	Q99527	GPER1
T41263	DI0078	Cholera	[ICD-11: 1A00]	Q7RTX1	TAS1R1
T10513	DI0213	Innate/adaptive immunodeficiency	[ICD-11: 4A00]	P05107	ITGB2