Compound ID	CDAMM00801
Common name	1-Methoxy-4-(2-propenyl)benzene
IUPAC name	1-methoxy-4-prop-2-enylbenzene
Molecular formula	C₁₀H₁₂O

Experimental data

Retention time	18.36
Adduct	[M+H]+
Actual mz	149.096
Theoretical mz	149.096
Error	1.5
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.422

Identifiers and class information

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

Plant source

Cinnamomum verum J. Presl

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

External sources

HMDB ID	HMDB0034121
KNApSAcK ID	C00002740
FooDB ID	FDB012392
DrugBank ID
ChEBI ID	CHEBI:4867
Pubchem Compound ID	8815
PlantCyc ID	CPD-6484
UNPD ID	UNPD151669
Coconut ID	CNP0191217
LipidMAPS ID
NANPDB ID	NANPDB_4544

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)	3
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	148.204
Computed dipole moment(dipole)	1.337
Total solvent accessible surface area (SASA)	389.224
Hydrophobic component of SASA (FOSA)	204.013
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	185.211
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	617.124
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	0.75
Free energy of solvation of dipole (dip^2/V)	0.0028961
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.900632
Predicted polarizability in cubic angstroms (QPpolrz)	18.386
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.261
Predicted octanol/gas partition coefficient (QPlogPoct)	5.469
Predicted water/gas partition coefficient (QPlogPw)	1.993
Predicted octanol/water partition coefficient (QPlogPo/w)	2.577
Predicted aqueous solubility (QPlogS)	-3.209
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.596
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.023
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	0.258
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5899.29
Predicted skin permeability, log Kp (QPlogKp)	-0.579
PM3 calculated ionization potential (IP(ev))	9.008
PM3 calculated electron affinity (EA(eV))	-0.329
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	0.082
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)	8.19
Number of nitrogen and oxygen atoms (#NandO)	1
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
Q16853	AOC3	Amine oxidase, copper containing	T69619	SEA
P05067	APP	Beta amyloid A4 protein	T87024	SEA
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA
P15538	CYP11B1	Cytochrome P450 11B1	T84621	SEA
Q7Z2W7	TRPM8	Transient receptor potential cation channel subfamily M member 8	T41955	SEA
P09917	ALOX5	Arachidonate 5-lipoxygenase	T00140	SEA
Q6P179	ERAP2	Endoplasmic reticulum aminopeptidase 2	T65818	SEA
P43119	PTGIR	Prostanoid IP receptor	T99954	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
P10636	MAPT	Microtubule-associated protein tau	T45593	SEA
Q16236	NFE2L2	Nuclear factor erythroid 2-related factor 2	T88505	SEA
Q9H4B7	TUBB1	Tubulin beta-1 chain	T84397	SEA
Q7RTX1	TAS1R1	Taste receptor	T41263	SEA
P10323	ACR	Acrosin	T24595	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
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1
T84621	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P15538	CYP11B1
T84621	DI0108	Cushing syndrome	[ICD-11: 5A70]	P15538	CYP11B1
T41955	DI0422	Upper respiratory tract disorder	[ICD-11: CA0Z]	Q7Z2W7	TRPM8
T00140	DI0037	Asthma	[ICD-11: CA23]	P09917	ALOX5
T00140	DI0147	Filariasis	[ICD-11: 1F66]	P09917	ALOX5
T00140	DI0403	Thrombocytopenia	[ICD-11: 3B64]	P09917	ALOX5
T99954	DI0003	Abortion	[ICD-11: JA00]	P43119	PTGIR
T99954	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P43119	PTGIR
T99954	DI0356	Pulmonary hypertension	[ICD-11: BB01]	P43119	PTGIR
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
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