Compound ID	CDAMM01360
Common name	Prephytoene diphosphate
IUPAC name	[2-methyl-3-(2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenyl)-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)cyclopropyl]methyl phosphono hydrogen phosphate
Molecular formula	C₄₀H₆₈O₇P₂

Experimental data

Retention time	14.46
Adduct	[M+H]+
Actual mz	723.458
Theoretical mz	723.451
Error	9.71
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.4744

Identifiers and class information

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

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0003023
KNApSAcK ID
FooDB ID	FDB023095
DrugBank ID
ChEBI ID	CHEBI:17090
Pubchem Compound ID	467
PlantCyc ID	CPD-464
UNPD ID
Coconut ID	CNP0343872
LipidMAPS ID	LMPR01070253
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)	3
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	27
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	722.921
Computed dipole moment(dipole)	10.018
Total solvent accessible surface area (SASA)	1313.73
Hydrophobic component of SASA (FOSA)	1074.3
Hydrophilic component of SASA (FISA)	173.919
Pie component of the SASA (PISA)	61.138
Weakly polar component of the SASA (WPSA)	4.372
Total solvent accesible volume (volume)	2505.15
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	7
Free energy of solvation of dipole (dip^2/V)	0.0400614
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.679019
Predicted polarizability in cubic angstroms (QPpolrz)	77.349
Predicted hexadecane/gas partition coefficient (QPlogPC16)	24.68
Predicted octanol/gas partition coefficient (QPlogPoct)	29.361
Predicted water/gas partition coefficient (QPlogPw)	5.42
Predicted octanol/water partition coefficient (QPlogPo/w)	12.661
Predicted aqueous solubility (QPlogS)	-13.071
Conformation-independent predicted aqueous solubility (CIQPlogS)	-10.984
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.595
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3.609
Predicted brain/blood partition coefficient (QPlogBB)	-3.568
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2.463
Predicted skin permeability, log Kp (QPlogKp)	-1.917
PM3 calculated ionization potential (IP(ev))	8.683
PM3 calculated electron affinity (EA(eV))	0.072
Number of likely metabolic reactions (#metab)	21
Prediction of binding to human serum albumin (QPlogKhsa)	2.388
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	85.14
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)	116.657
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™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