Compound ID	CDAMM02511
Common name	Presqualene diphosphate
IUPAC name	[2-(4,8-dimethylnona-3,7-dienyl)-2-methyl-3-(2,6,10-trimethylundeca-1,5,9-trienyl)cyclopropyl]methyl phosphono hydrogen phosphate
Molecular formula	C₃₀H₅₂O₇P₂

Experimental data

Retention time	7.06
Adduct	[M+H]+
Actual mz	587.326
Theoretical mz	587.326
Error	0.81
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4

Identifiers and class information

Inchi key	ATZKAUGGNMSCCY-VYCBRMPGSA-N
Smiles	O=P(O)(O)OP(=O)(O)OCC1C(C=C(C)CCC=C(C)CCC=C(C)C)C1(C)CCC=C(C)CCC=C(C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0001278
KNApSAcK ID
FooDB ID	FDB022531
DrugBank ID
ChEBI ID	CHEBI:15442
Pubchem Compound ID	468
PlantCyc ID	CPD-465
UNPD ID	UNPD184869
Coconut ID	CNP0146707
LipidMAPS ID	LMPR0106010003
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	3
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	21
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	586.684
Computed dipole moment(dipole)	3.68
Total solvent accessible surface area (SASA)	930.238
Hydrophobic component of SASA (FOSA)	748.632
Hydrophilic component of SASA (FISA)	141.332
Pie component of the SASA (PISA)	33.924
Weakly polar component of the SASA (WPSA)	6.349
Total solvent accesible volume (volume)	1873.43
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	7
Free energy of solvation of dipole (dip^2/V)	0.0072275
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.790063
Predicted polarizability in cubic angstroms (QPpolrz)	55.66
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.759
Predicted octanol/gas partition coefficient (QPlogPoct)	21.863
Predicted water/gas partition coefficient (QPlogPw)	5.415
Predicted octanol/water partition coefficient (QPlogPo/w)	8.741
Predicted aqueous solubility (QPlogS)	-6.789
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.091
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.332
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	7.353
Predicted brain/blood partition coefficient (QPlogBB)	-2.196
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5.449
Predicted skin permeability, log Kp (QPlogKp)	-1.989
PM3 calculated ionization potential (IP(ev))	9.022
PM3 calculated electron affinity (EA(eV))	0.036
Number of likely metabolic reactions (#metab)	15
Prediction of binding to human serum albumin (QPlogKhsa)	0.809
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	67.718
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)	109.245
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	3

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
Q14534	SQLE	Squalene monooxygenase (by homology)	T93344	SEA
P49356	FNTB	Farnesyl protein transferase	T13127	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
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
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