Compound ID	CDAMM01398
Common name	Geranylhydroquinone
IUPAC name	2-(3,7-dimethylocta-2,6-dienyl)benzene-1,4-diol
Molecular formula	C₁₆H₂₂O₂

Experimental data

Retention time	10.07
Adduct	[M+K]+
Actual mz	285.122
Theoretical mz	285.125
Error	9.32
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8968

Identifiers and class information

Inchi key	ZSCRTFONTNMQBL-NTUHNPAUSA-N
Smiles	OC1=CC=C(O)C(=C1)CC=C(C)CCC=C(C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00002650
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:24233
Pubchem Compound ID	160941
PlantCyc ID	CPD-9319
UNPD ID	UNPD108622
Coconut ID	CNP0133443
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)	7
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	246.349
Computed dipole moment(dipole)	2.553
Total solvent accessible surface area (SASA)	522.255
Hydrophobic component of SASA (FOSA)	315.853
Hydrophilic component of SASA (FISA)	74.275
Pie component of the SASA (PISA)	132.127
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	924.42
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	1.5
Free energy of solvation of dipole (dip^2/V)	0.0070502
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0040618
Globularity descriptor (glob)	0.878742
Predicted polarizability in cubic angstroms (QPpolrz)	27.608
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.804
Predicted octanol/gas partition coefficient (QPlogPoct)	12.219
Predicted water/gas partition coefficient (QPlogPw)	5.243
Predicted octanol/water partition coefficient (QPlogPo/w)	3.817
Predicted aqueous solubility (QPlogS)	-3.792
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.767
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.124
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1956.83
Predicted brain/blood partition coefficient (QPlogBB)	-0.5
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1022.08
Predicted skin permeability, log Kp (QPlogKp)	-1.751
PM3 calculated ionization potential (IP(ev))	8.683
PM3 calculated electron affinity (EA(eV))	-0.161
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.41
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)	42.943
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)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SEA
P09917	ALOX5	Arachidonate 5-lipoxygenase	T00140	SwissTargetPrediction
Q14534	SQLE	Squalene monooxygenase (by homology)	T93344	SEA
P16050	ALOX15	Arachidonate 15-lipoxygenase	T16042	SwissTargetPrediction
P14679	TYR	Tyrosinase	T97035	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
O95749	GGPS1	Geranyltranstransferase	T86528	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16347	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P18031	PTPN1
T16347	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P18031	PTPN1
T16347	DI0308	Obesity	[ICD-11: 5B80-5B81]	P18031	PTPN1
T16347	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P18031	PTPN1
T00140	DI0037	Asthma	[ICD-11: CA23]	P09917	ALOX5
T00140	DI0147	Filariasis	[ICD-11: 1F66]	P09917	ALOX5
T00140	DI0403	Thrombocytopenia	[ICD-11: 3B64]	P09917	ALOX5
T93344	DI0118	Dermatophytosis	[ICD-11: 1F28]	Q14534	SQLE
T93344	DI0385	Skin fungal infection disorder	[ICD-11: EA60]	Q14534	SQLE
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T86528	DI0057	Bone paget disease	[ICD-11: FB85]	O95749	GGPS1
T86528	DI0237	Low bone mass disorder	[ICD-11: FB83]	O95749	GGPS1
T86528	DI0267	Mineral excesses	[ICD-11: 5B91]	O95749	GGPS1
T86528	DI0281	Musculoskeletal disorder	[ICD-11: FA00-FC0Z]	O95749	GGPS1