Octaprenyl diphosphate



Compound IDCDAMM00288
Common nameOctaprenyl diphosphate
IUPAC name[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] phosphono hydrogen phosphate
Molecular formulaC40H68O7P2

Experimental data

Retention time41.002
Adduct[M+NH4]+
Actual mz740.47
Theoretical mz740.478
Error11
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.04

Identifiers and class information

Inchi keyNFSCOXCDAAETPI-IAGONARPSA-N
SmilesCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C)C)C)C)C
SuperclassPhenylpropanoids and polyketides
ClassFlavonoids

Plant source

  • Tribulus terrestris L.

    • 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)29
    Number of reactive functional groups (#rtvFG)2
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)722.921
    Computed dipole moment(dipole)9.61
    Total solvent accessible surface area (SASA)1252.96
    Hydrophobic component of SASA (FOSA)1037.67
    Hydrophilic component of SASA (FISA)162.15
    Pie component of the SASA (PISA)49.016
    Weakly polar component of the SASA (WPSA)4.129
    Total solvent accesible volume (volume)2467.71
    Number of hydrogen bond donors (donorHB)0
    Number of hydrogen bond acceptors (accptHB)7
    Free energy of solvation of dipole (dip^2/V)0.0374237
    Index of cohesive interaction in solids (ACxDN^.5/SA)0
    Globularity descriptor (glob)0.70484
    Predicted polarizability in cubic angstroms (QPpolrz)74.451
    Predicted hexadecane/gas partition coefficient (QPlogPC16)23.484
    Predicted octanol/gas partition coefficient (QPlogPoct)28.385
    Predicted water/gas partition coefficient (QPlogPw)4.67
    Predicted octanol/water partition coefficient (QPlogPo/w)12.483
    Predicted aqueous solubility (QPlogS)-11.592
    Conformation-independent predicted aqueous solubility (CIQPlogS)-11.179
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-1.119
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)4.667
    Predicted brain/blood partition coefficient (QPlogBB)-3.35
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)3.242
    Predicted skin permeability, log Kp (QPlogKp)-1.551
    PM3 calculated ionization potential (IP(ev))8.577
    PM3 calculated electron affinity (EA(eV))0.019
    Number of likely metabolic reactions (#metab)24
    Prediction of binding to human serum albumin (QPlogKhsa)2.195
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)86.096
    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)116.788
    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
    P48449LSSLanosterol synthaseT56175SEA
    Q14534SQLESqualene monooxygenase (by homology)T93344SEA
    P49356FNTBFarnesyl protein transferaseT13127SwissTargetPrediction and SEA
    P53609PGGT1BGeranylgeranyl transferase type IT76396SwissTargetPrediction and SEA
    P49356FNTBFarnesyl protein transferaseT13127SEA
    O95749GGPS1GeranyltranstransferaseT86528SEA
    P53602MVDDiphosphomevalonate decarboxylaseT96862SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T56175DI0035Arterial occlusive disease[ICD-11: BD40]P48449LSS
    T93344DI0118Dermatophytosis[ICD-11: 1F28]Q14534SQLE
    T93344DI0385Skin fungal infection disorder[ICD-11: EA60]Q14534SQLE
    T13127DI0342Premature ageing appearance[ICD-11: LD2B]P49356FNTB
    T76396DI0241Lymphoma[ICD-11: 2A80-2A86]P53609PGGT1B
    T13127DI0342Premature ageing appearance[ICD-11: LD2B]P49356FNTB
    T86528DI0057Bone paget disease[ICD-11: FB85]O95749GGPS1
    T86528DI0237Low bone mass disorder[ICD-11: FB83]O95749GGPS1
    T86528DI0267Mineral excesses[ICD-11: 5B91]O95749GGPS1
    T86528DI0281Musculoskeletal disorder[ICD-11: FA00-FC0Z]O95749GGPS1

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