Compound ID	CDAMM02368
Common name	2-octaprenyl-6-methoxyphenol
IUPAC name	2-methoxy-6-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)phenol
Molecular formula	C₄₇H₇₂O₂

Experimental data

Retention time	14.45
Adduct	[M+Na]+
Actual mz	691.543
Theoretical mz	691.542
Error	1.28
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.3564

Identifiers and class information

Inchi key	MARGKPIMNMASKJ-CMAXTTDKSA-N
Smiles	OC=1C(OC)=CC=CC1CC=C(C)CCC=C(C)CCC=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

Asparagus gonoclados Baker

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	440797
PlantCyc ID	2-OCTAPRENYL-6-METHO
UNPD ID
Coconut ID	CNP0082983
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	12
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)	25
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	669.085
Computed dipole moment(dipole)	1.727
Total solvent accessible surface area (SASA)	1147.3
Hydrophobic component of SASA (FOSA)	966.558
Hydrophilic component of SASA (FISA)	24.395
Pie component of the SASA (PISA)	156.342
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2382.35
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	1.5
Free energy of solvation of dipole (dip^2/V)	0.0012519
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0013074
Globularity descriptor (glob)	0.751901
Predicted polarizability in cubic angstroms (QPpolrz)	74.628
Predicted hexadecane/gas partition coefficient (QPlogPC16)	21.728
Predicted octanol/gas partition coefficient (QPlogPoct)	26.38
Predicted water/gas partition coefficient (QPlogPw)	1.137
Predicted octanol/water partition coefficient (QPlogPo/w)	13.879
Predicted aqueous solubility (QPlogS)	-12.832
Conformation-independent predicted aqueous solubility (CIQPlogS)	-12.795
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.292
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	5815.14
Predicted brain/blood partition coefficient (QPlogBB)	-1.231
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	3317.02
Predicted skin permeability, log Kp (QPlogKp)	0.982
PM3 calculated ionization potential (IP(ev))	8.684
PM3 calculated electron affinity (EA(eV))	-0.248
Number of likely metabolic reactions (#metab)	26
Prediction of binding to human serum albumin (QPlogKhsa)	3.943
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)	26.275
Number of nitrogen and oxygen atoms (#NandO)	2
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’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
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
P09917	ALOX5	Arachidonate 5-lipoxygenase	T00140	SEA
Q14534	SQLE	Squalene monooxygenase (by homology)	T93344	SEA
P16050	ALOX15	Arachidonate 15-lipoxygenase	T16042	SEA
P18054	ALOX12	Arachidonate 12-lipoxygenase	T35527	SEA
P49356	FNTB	Farnesyl protein transferase	T13127	SEA
P12268	IMPDH2	Inosine-5'-monophosphate dehydrogenase 2	T89360	SEA
O14980	XPO1	Exportin-1	T51407	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
Q7RTX1	TAS1R1	Taste receptor	T41263	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
T51407	DI0234	Liposarcoma	[ICD-11: 2B59]	O14980	XPO1
T51407	DI0274	Multiple myeloma	[ICD-11: 2A83]	O14980	XPO1
T51407	DI0395	Stomach cancer	[ICD-11: 2B72]	O14980	XPO1
T41263	DI0078	Cholera	[ICD-11: 1A00]	Q7RTX1	TAS1R1
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