Compound ID	CDAMM00806
Common name	Chavicol
IUPAC name	4-prop-2-enylphenol
Molecular formula	C₉H₁₀O

Experimental data

Retention time	19.68
Adduct	[M+H]+
Actual mz	135.079
Theoretical mz	135.08
Error	5.74
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.7654

Identifiers and class information

Inchi key	RGIBXDHONMXTLI-UHFFFAOYSA-N
Smiles	OC1=CC=C(C=C1)CC=C
Superclass	Benzenoids
Class	Phenols

Plant source

Cinnamomum verum J. Presl

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

External sources

HMDB ID	HMDB0034107
KNApSAcK ID	C00000621
FooDB ID	FDB012373
DrugBank ID
ChEBI ID	CHEBI:50158
Pubchem Compound ID	68148
PlantCyc ID	CPD-6483
UNPD ID	UNPD101229
Coconut ID	CNP0155812
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	0
Molecular weight (mol_MW)	134.177
Computed dipole moment(dipole)	1.507
Total solvent accessible surface area (SASA)	363.536
Hydrophobic component of SASA (FOSA)	110.882
Hydrophilic component of SASA (FISA)	54.605
Pie component of the SASA (PISA)	198.049
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	563.619
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	0.75
Free energy of solvation of dipole (dip^2/V)	0.0040294
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0020631
Globularity descriptor (glob)	0.907698
Predicted polarizability in cubic angstroms (QPpolrz)	16.367
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.453
Predicted octanol/gas partition coefficient (QPlogPoct)	6.535
Predicted water/gas partition coefficient (QPlogPw)	3.854
Predicted octanol/water partition coefficient (QPlogPo/w)	2.208
Predicted aqueous solubility (QPlogS)	-1.367
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.865
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.97
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3006.67
Predicted brain/blood partition coefficient (QPlogBB)	-0.059
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1625.94
Predicted skin permeability, log Kp (QPlogKp)	-1.54
PM3 calculated ionization potential (IP(ev))	9.07
PM3 calculated electron affinity (EA(eV))	-0.272
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.169
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)	22.541
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
P23280	CA6	Carbonic anhydrase VI	T06569	SEA
P80404	ABAT	Gamma-amino-N-butyrate transaminase	T59045	SEA
Q92731	ESR2	Estrogen receptor beta	T80896	SEA
P03372	ESR1	Estrogen receptor alpha	T02506	SEA
P62508	ESRRG	Estrogen-related receptor gamma	T59875	SEA
P51649	ALDH5A1	Succinate semialdehyde dehydrogenase	T13259	SEA
P09172	DBH	Dopamine beta hydroxylase	T74937	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T06569	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P23280	CA6
T06569	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P23280	CA6
T59045	DI0060	Brain cancer	[ICD-11: 2A00]	P80404	ABAT
T59045	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	P80404	ABAT
T59045	DI0135	Epileptic encephalopathy	[ICD-11: 8A62]	P80404	ABAT
T59045	DI0266	Mineral deficiency	[ICD-11: 5B5K]	P80404	ABAT
T59045	DI0306	Nutritional deficiency	[ICD-11: 5B50-5B71]	P80404	ABAT
T80896	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q92731	ESR2
T80896	DI0108	Cushing syndrome	[ICD-11: 5A70]	Q92731	ESR2
T80896	DI0254	Menopausal disorder	[ICD-11: GA30]	Q92731	ESR2
T80896	DI0432	Vasomotor/allergic rhinitis	[ICD-11: CA08]	Q92731	ESR2
T02506	DI0106	COVID-19	[ICD-11: 1D6Y]	P03372	ESR1
T13259	DI0122	Diagnostic imaging	[ICD-11: N.A.]	P51649	ALDH5A1
T13259	DI0306	Nutritional deficiency	[ICD-11: 5B50-5B71]	P51649	ALDH5A1
T74937	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P09172	DBH
T74937	DI0341	Post-traumatic stress disorder	[ICD-11: 6B40]	P09172	DBH