Compound ID	CDAMM01124
Common name	3-Decaprenyl-4,5-dihydroxybenzoate
IUPAC name	3-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl)-4,5-dihydroxybenzoic acid
Molecular formula	C₅₇H₈₆O₄

Experimental data

Retention time	25.84
Adduct	[M+H]+
Actual mz	835.653
Theoretical mz	835.66
Error	8.71
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4622

Identifiers and class information

Inchi key	HGWUGDIATLOPBN-BHZQGFRMSA-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)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

External sources

HMDB ID	HMDB0060249
KNApSAcK ID
FooDB ID	FDB030378
DrugBank ID
ChEBI ID	CHEBI:50775
Pubchem Compound ID	25202855
PlantCyc ID	CPD-9895
UNPD ID
Coconut ID	CNP0138361
LipidMAPS ID	LMPR02010034
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	14
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)	32
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	835.304
Computed dipole moment(dipole)	7.35
Total solvent accessible surface area (SASA)	1572.76
Hydrophobic component of SASA (FOSA)	1246.61
Hydrophilic component of SASA (FISA)	182.513
Pie component of the SASA (PISA)	143.636
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	3064.35
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.0176288
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0038545
Globularity descriptor (glob)	0.648729
Predicted polarizability in cubic angstroms (QPpolrz)	97.306
Predicted hexadecane/gas partition coefficient (QPlogPC16)	31.945
Predicted octanol/gas partition coefficient (QPlogPoct)	38.422
Predicted water/gas partition coefficient (QPlogPw)	6.505
Predicted octanol/water partition coefficient (QPlogPo/w)	16.274
Predicted aqueous solubility (QPlogS)	-18.159
Conformation-independent predicted aqueous solubility (CIQPlogS)	-15.108
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.093
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	46.637
Predicted brain/blood partition coefficient (QPlogBB)	-4.256
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	22.9
Predicted skin permeability, log Kp (QPlogKp)	-1.305
PM3 calculated ionization potential (IP(ev))	9.235
PM3 calculated electron affinity (EA(eV))	0.48
Number of likely metabolic reactions (#metab)	32
Prediction of binding to human serum albumin (QPlogKhsa)	4.67
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)	91.261
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