Compound ID	CDAMM02329
Common name	Anethole
IUPAC name	1-methoxy-4-prop-1-enylbenzene
Molecular formula	C₁₀H₁₂O

Experimental data

Retention time	14.79
Adduct	[M+H]+
Actual mz	149.096
Theoretical mz	149.096
Error	1.85
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5091

Identifiers and class information

Inchi key	RUVINXPYWBROJD-ARJAWSKDSA-N
Smiles	O(C1=CC=C(C=C1)C=CC)C
Superclass	Benzenoids
Class	Phenol ethers

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0030837
KNApSAcK ID	C00002713
FooDB ID	FDB002793
DrugBank ID
ChEBI ID	CHEBI:2716
Pubchem Compound ID	7703
PlantCyc ID	CPD-9943
UNPD ID	UNPD113759
Coconut ID	CNP0402035
LipidMAPS ID
NANPDB ID	NANPDB_1420

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)	2
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	148.204
Computed dipole moment(dipole)	1.333
Total solvent accessible surface area (SASA)	390.993
Hydrophobic component of SASA (FOSA)	218.111
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	172.882
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	615.761
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	0.75
Free energy of solvation of dipole (dip^2/V)	0.0028866
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.895236
Predicted polarizability in cubic angstroms (QPpolrz)	18.856
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.11
Predicted octanol/gas partition coefficient (QPlogPoct)	5.635
Predicted water/gas partition coefficient (QPlogPw)	2.134
Predicted octanol/water partition coefficient (QPlogPo/w)	3.17
Predicted aqueous solubility (QPlogS)	-2.932
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.581
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.052
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	0.286
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5899.29
Predicted skin permeability, log Kp (QPlogKp)	-0.718
PM3 calculated ionization potential (IP(ev))	8.638
PM3 calculated electron affinity (EA(eV))	0.053
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	0.12
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)	8.193
Number of nitrogen and oxygen atoms (#NandO)	1
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
Q16853	AOC3	Amine oxidase, copper containing	T69619	SEA
P05067	APP	Beta amyloid A4 protein	T87024	SEA
P16083	NQO2	Quinone reductase 2	T75498	SEA
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SwissTargetPrediction and SEA
Q9ULX7	CA14	Carbonic anhydrase XIV	T31992	SEA
P27338	MAOB	Monoamine oxidase B	T83011	SEA
P15538	CYP11B1	Cytochrome P450 11B1	T84621	SEA
P09917	ALOX5	Arachidonate 5-lipoxygenase	T00140	SEA
P11413	G6PD	Glucose-6-phosphate 1-dehydrogenase	T63484	SEA
P49759	CLK1	Dual specificty protein kinase CLK1	T46685	SEA
Q9UNQ0	ABCG2	ATP-binding cassette sub-family G member 2	T56556	SEA
Q07973	CYP24A1	Cytochrome P450 24A1	T92458	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
P10636	MAPT	Microtubule-associated protein tau	T45593	SEA
P19438	TNFRSF1A	Tumor necrosis factor receptor R1	T86552	SEA
P37840	SNCA	Alpha-synuclein	T03644	SEA
Q16236	NFE2L2	Nuclear factor erythroid 2-related factor 2	T88505	SEA
Q15120	PDK3	Pyruvate dehydrogenase kinase isoform 3	T99029	SEA
Q9H4B7	TUBB1	Tubulin beta-1 chain	T84397	SEA
P32249	EBI2	EBV-induced G-protein coupled receptor 2	T59577	SEA
Q7RTX1	TAS1R1	Taste receptor	T41263	SEA
Q96HK3	CALM	Calmodulin	T39610	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T69619	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q16853	AOC3
T87024	DI0025	Alzheimer disease	[ICD-11: 8A20]	P05067	APP
T87024	DI0122	Diagnostic imaging	[ICD-11: N.A.]	P05067	APP
T75498	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P16083	NQO2
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1
T31992	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q9ULX7	CA14
T31992	DI0204	Inborn metabolism deficiency	[ICD-11: 5C50-5C59]	Q9ULX7	CA14
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
T84621	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P15538	CYP11B1
T84621	DI0108	Cushing syndrome	[ICD-11: 5A70]	P15538	CYP11B1
T00140	DI0037	Asthma	[ICD-11: CA23]	P09917	ALOX5
T00140	DI0147	Filariasis	[ICD-11: 1F66]	P09917	ALOX5
T00140	DI0403	Thrombocytopenia	[ICD-11: 3B64]	P09917	ALOX5
T63484	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P11413	G6PD
T56556	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	Q9UNQ0	ABCG2
T56556	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q9UNQ0	ABCG2
T92458	DI0351	Psoriasis	[ICD-11: EA90]	Q07973	CYP24A1
T45593	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P10636	MAPT
T45593	DI0025	Alzheimer disease	[ICD-11: 8A20]	P10636	MAPT
T45593	DI0265	Mild neurocognitive disorder	[ICD-11: 6D71]	P10636	MAPT
T86552	DI0060	Brain cancer	[ICD-11: 2A00]	P19438	TNFRSF1A
T86552	DI0321	Ovarian cancer	[ICD-11: 2C73]	P19438	TNFRSF1A
T03644	DI0025	Alzheimer disease	[ICD-11: 8A20]	P37840	SNCA
T03644	DI0044	Autonomic nervous system disorder	[ICD-11: 8D87]	P37840	SNCA
T03644	DI0331	Parkinsonism	[ICD-11: 8A00]	P37840	SNCA
T88505	DI0038	Ataxic disorder	[ICD-11: 8A03]	Q16236	NFE2L2
T84397	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q9H4B7	TUBB1
T41263	DI0078	Cholera	[ICD-11: 1A00]	Q7RTX1	TAS1R1
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