Compound ID	CDAMM01870
Common name	Phytyl diphosphate
IUPAC name	phosphono 3,7,11,15-tetramethylhexadec-2-enyl hydrogen phosphate
Molecular formula	C₂₀H₄₂O₇P₂

Experimental data

Retention time	6.16
Adduct	[M+H]+
Actual mz	457.243
Theoretical mz	457.248
Error	11.1
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.5449

Identifiers and class information

Inchi key	ITPLBNCCPZSWEU-HMMYKYKNNA-N
Smiles	O=P(O)(O)OP(=O)(O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Curcuma longa L.

Convolvulus prostratus Forssk.

Clitoria ternatea L.

External sources

HMDB ID	HMDB0011116
KNApSAcK ID	C00007255
FooDB ID	FDB027898
DrugBank ID
ChEBI ID	CHEBI:18187
Pubchem Compound ID	440668
PlantCyc ID	PHYTYL-PYROPHOSPHATE
UNPD ID
Coconut ID	CNP0394414
LipidMAPS ID	LMPR0104010008
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	20
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	456.495
Computed dipole moment(dipole)	2.936
Total solvent accessible surface area (SASA)	858.168
Hydrophobic component of SASA (FOSA)	635.451
Hydrophilic component of SASA (FISA)	207.936
Pie component of the SASA (PISA)	7.068
Weakly polar component of the SASA (WPSA)	7.713
Total solvent accesible volume (volume)	1555.75
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	7
Free energy of solvation of dipole (dip^2/V)	0.0055419
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.756634
Predicted polarizability in cubic angstroms (QPpolrz)	43.333
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.547
Predicted octanol/gas partition coefficient (QPlogPoct)	17.523
Predicted water/gas partition coefficient (QPlogPw)	5.733
Predicted octanol/water partition coefficient (QPlogPo/w)	6.181
Predicted aqueous solubility (QPlogS)	-5.592
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.521
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.081
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1.717
Predicted brain/blood partition coefficient (QPlogBB)	-3.044
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.151
Predicted skin permeability, log Kp (QPlogKp)	-3.407
PM3 calculated ionization potential (IP(ev))	9.336
PM3 calculated electron affinity (EA(eV))	0.008
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.071
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	54.383
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)	120.884
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P49356	FNTB	Farnesyl protein transferase	T13127	SwissTargetPrediction and SEA
P53609	PGGT1B	Geranylgeranyl transferase type I	T76396	SwissTargetPrediction
P49356	FNTB	Farnesyl protein transferase	T13127	SEA
O95749	GGPS1	Geranyltranstransferase	T86528	SEA
P53602	MVD	Diphosphomevalonate decarboxylase	T96862	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T13127	DI0342	Premature ageing appearance	[ICD-11: LD2B]	P49356	FNTB
T76396	DI0241	Lymphoma	[ICD-11: 2A80-2A86]	P53609	PGGT1B
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