Compound ID	CDAMM01388
Common name	4-(prop-2-en-1-yl)benzene-1,2-diol
IUPAC name	4-prop-2-enylbenzene-1,2-diol
Molecular formula	C₉H₁₀O₂

Experimental data

Retention time	19.01
Adduct	[M+H]+
Actual mz	151.074
Theoretical mz	151.075
Error	6.46
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.874

Identifiers and class information

Inchi key	FHEHIXJLCWUPCZ-UHFFFAOYSA-N
Smiles	OC1=CC=C(C=C1O)CC=C
Superclass	Benzenoids
Class	Phenols

Plant source

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

External sources

HMDB ID	HMDB0135239
KNApSAcK ID	C00044457
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	70775
PlantCyc ID
UNPD ID	UNPD20918
Coconut ID	CNP0278721
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)	4
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	150.177
Computed dipole moment(dipole)	2.321
Total solvent accessible surface area (SASA)	375.308
Hydrophobic component of SASA (FOSA)	111.313
Hydrophilic component of SASA (FISA)	101.97
Pie component of the SASA (PISA)	162.026
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	585.981
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	1.5
Free energy of solvation of dipole (dip^2/V)	0.0091941
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0056522
Globularity descriptor (glob)	0.902331
Predicted polarizability in cubic angstroms (QPpolrz)	16.276
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.951
Predicted octanol/gas partition coefficient (QPlogPoct)	8.566
Predicted water/gas partition coefficient (QPlogPw)	5.942
Predicted octanol/water partition coefficient (QPlogPo/w)	1.594
Predicted aqueous solubility (QPlogS)	-1.378
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.86
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.885
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1068.86
Predicted brain/blood partition coefficient (QPlogBB)	-0.513
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	531.632
Predicted skin permeability, log Kp (QPlogKp)	-2.444
PM3 calculated ionization potential (IP(ev))	8.783
PM3 calculated electron affinity (EA(eV))	-0.181
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.377
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	90.49
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)	44.232
Number of nitrogen and oxygen atoms (#NandO)	2
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
P02766	TTR	Transthyretin	T86462	SEA
Q6B0I6	KDM4D	Lysine-specific demethylase 4D	T17036	SEA
Q7Z2W7	TRPM8	Transient receptor potential cation channel subfamily M member 8	T41955	SEA
P16050	ALOX15	Arachidonate 15-lipoxygenase	T16042	SEA
P18054	ALOX12	Arachidonate 12-lipoxygenase	T35527	SEA
P17936	IGFBP3	Insulin-like growth factor binding protein 3	T33455	SEA
P37840	SNCA	Alpha-synuclein	T03644	SEA
P24593	IGFBP5	Insulin-like growth factor binding protein 5	T17008	SEA
P09172	DBH	Dopamine beta hydroxylase	T74937	SEA
P01100	FOS	Proto-oncogene c-Fos	T28025	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T86462	DI0026	Amyloidosis	[ICD-11: 5D00]	P02766	TTR
T41955	DI0422	Upper respiratory tract disorder	[ICD-11: CA0Z]	Q7Z2W7	TRPM8
T33455	DI0115	Dementia	[ICD-11: 6D80-6D8Z]	P17936	IGFBP3
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
T74937	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P09172	DBH
T74937	DI0341	Post-traumatic stress disorder	[ICD-11: 6B40]	P09172	DBH