Compound ID	CDAMM01122
Common name	2-Hexaprenyl-6-methoxy-1,4-benzoquinol
IUPAC name	2-(3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl)-6-methoxybenzene-1,4-diol
Molecular formula	C₃₇H₅₆O₃

Experimental data

Retention time	15.96
Adduct	[M+K]+
Actual mz	587.394
Theoretical mz	587.386
Error	13.69
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5756

Identifiers and class information

Inchi key	ZAGWHOPYPMUKOK-CGIMVRETSA-N
Smiles	OC=1C=C(OC)C(O)=C(C1)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

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

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0012148
KNApSAcK ID
FooDB ID	FDB028805
DrugBank ID
ChEBI ID	CHEBI:61472
Pubchem Compound ID	25201012
PlantCyc ID	2-HEXAPRENYL-6-METHO
UNPD ID
Coconut ID	CNP0331765
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	10
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)	20
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	548.848
Computed dipole moment(dipole)	3.821
Total solvent accessible surface area (SASA)	1151.93
Hydrophobic component of SASA (FOSA)	942.191
Hydrophilic component of SASA (FISA)	95.327
Pie component of the SASA (PISA)	114.41
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2105.15
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	2.25
Free energy of solvation of dipole (dip^2/V)	0.0069338
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0027623
Globularity descriptor (glob)	0.689596
Predicted polarizability in cubic angstroms (QPpolrz)	66.345
Predicted hexadecane/gas partition coefficient (QPlogPC16)	21.027
Predicted octanol/gas partition coefficient (QPlogPoct)	25.247
Predicted water/gas partition coefficient (QPlogPw)	4.652
Predicted octanol/water partition coefficient (QPlogPo/w)	10.93
Predicted aqueous solubility (QPlogS)	-13.085
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.775
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.1
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1235.7
Predicted brain/blood partition coefficient (QPlogBB)	-1.978
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	621.867
Predicted skin permeability, log Kp (QPlogKp)	-0.953
PM3 calculated ionization potential (IP(ev))	8.488
PM3 calculated electron affinity (EA(eV))	-0.22
Number of likely metabolic reactions (#metab)	21
Prediction of binding to human serum albumin (QPlogKhsa)	3.028
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
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)	50.949
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P48449	LSS	Lanosterol synthase	T56175	SEA
P09917	ALOX5	Arachidonate 5-lipoxygenase	T00140	SEA
Q14534	SQLE	Squalene monooxygenase (by homology)	T93344	SEA
P49356	FNTB	Farnesyl protein transferase	T13127	SEA
P12268	IMPDH2	Inosine-5'-monophosphate dehydrogenase 2	T89360	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
P49356	FNTB	Farnesyl protein transferase	T13127	SEA
O95749	GGPS1	Geranyltranstransferase	T86528	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T56175	DI0035	Arterial occlusive disease	[ICD-11: BD40]	P48449	LSS
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
T13127	DI0342	Premature ageing appearance	[ICD-11: LD2B]	P49356	FNTB
T89360	DI0413	Transplant rejection	[ICD-11: NE84]	P12268	IMPDH2
T13127	DI0342	Premature ageing appearance	[ICD-11: LD2B]	P49356	FNTB
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