Compound ID	CDAMM02125
Common name	3-Hexaprenyl-4,5-Dihydroxybenzoic acid
IUPAC name	3-(3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl)-4,5-dihydroxybenzoic acid
Molecular formula	C₃₇H₅₄O₄

Experimental data

Retention time	7.43
Adduct	[M+H]+
Actual mz	563.409
Theoretical mz	563.409
Error	0.31
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.264

Identifiers and class information

Inchi key	VEPICJBQCOUQPI-IRVXXIIISA-N
Smiles	O=C(O)C1=CC(O)=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

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0001063
KNApSAcK ID
FooDB ID	FDB022402
DrugBank ID
ChEBI ID	CHEBI:18081
Pubchem Compound ID	194172
PlantCyc ID	3-HEXAPRENYL-45-DIHY
UNPD ID
Coconut ID	CNP0083586
LipidMAPS ID	LMPR02010043
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)	1
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)	562.831
Computed dipole moment(dipole)	9.199
Total solvent accessible surface area (SASA)	1111.19
Hydrophobic component of SASA (FOSA)	834.433
Hydrophilic component of SASA (FISA)	175.584
Pie component of the SASA (PISA)	101.177
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2081.26
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.0406572
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0054556
Globularity descriptor (glob)	0.709458
Predicted polarizability in cubic angstroms (QPpolrz)	65.262
Predicted hexadecane/gas partition coefficient (QPlogPC16)	21.091
Predicted octanol/gas partition coefficient (QPlogPoct)	27.987
Predicted water/gas partition coefficient (QPlogPw)	7.706
Predicted octanol/water partition coefficient (QPlogPo/w)	9.93
Predicted aqueous solubility (QPlogS)	-11.526
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.408
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.908
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	54.255
Predicted brain/blood partition coefficient (QPlogBB)	-2.968
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	26.969
Predicted skin permeability, log Kp (QPlogKp)	-2.479
PM3 calculated ionization potential (IP(ev))	9.318
PM3 calculated electron affinity (EA(eV))	0.476
Number of likely metabolic reactions (#metab)	20
Prediction of binding to human serum albumin (QPlogKhsa)	2.395
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	90.214
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)	92.323
Number of nitrogen and oxygen atoms (#NandO)	4
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
P06746	POLB	DNA polymerase beta (by homology)	T06958	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
T06958	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P06746	POLB
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