(all-E)-6\'-Apo-y-caroten-6\'-al



Compound IDCDAMM02973
Common name(all-E)-6\'-Apo-y-caroten-6\'-al
IUPAC name4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenal
Molecular formulaC32H42O

Experimental data

Retention time3.63
Adduct[2M+NH4]2+
Actual mz451.339
Theoretical mz451.341
Error5.34
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.436

Identifiers and class information

Inchi keyZXEPHOYZDSLBJV-CQOAVJQGSA-N
SmilesO=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C)CCC=C(C)C)C)C)C)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)10
    Number of non-conjugated amine groups (#amine)0
    Number of amidine and guanidine groups (#amidine)0
    Number of carboxylic acid groups (#acid)0
    Number of non-conjugated amide groups (#amide)0
    Number of rotatable bonds (#rotor)22
    Number of reactive functional groups (#rtvFG)1
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)442.683
    Computed dipole moment(dipole)6.366
    Total solvent accessible surface area (SASA)1068.72
    Hydrophobic component of SASA (FOSA)784.61
    Hydrophilic component of SASA (FISA)84.609
    Pie component of the SASA (PISA)199.501
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1845.52
    Number of hydrogen bond donors (donorHB)0
    Number of hydrogen bond acceptors (accptHB)2
    Free energy of solvation of dipole (dip^2/V)0.0219578
    Index of cohesive interaction in solids (ACxDN^.5/SA)0
    Globularity descriptor (glob)0.680844
    Predicted polarizability in cubic angstroms (QPpolrz)55.483
    Predicted hexadecane/gas partition coefficient (QPlogPC16)18.808
    Predicted octanol/gas partition coefficient (QPlogPoct)18.478
    Predicted water/gas partition coefficient (QPlogPw)1.341
    Predicted octanol/water partition coefficient (QPlogPo/w)10.009
    Predicted aqueous solubility (QPlogS)-11.841
    Conformation-independent predicted aqueous solubility (CIQPlogS)-7.546
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-7.648
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1561.54
    Predicted brain/blood partition coefficient (QPlogBB)-1.979
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)800.86
    Predicted skin permeability, log Kp (QPlogKp)-0.264
    PM3 calculated ionization potential (IP(ev))8.107
    PM3 calculated electron affinity (EA(eV))1.219
    Number of likely metabolic reactions (#metab)9
    Prediction of binding to human serum albumin (QPlogKhsa)2.506
    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)38.363
    Number of nitrogen and oxygen atoms (#NandO)1
    Number of violations of Lipinski’s rule of five (RuleOfFive)1
    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
    Q14534SQLESqualene monooxygenase (by homology)T93344SEA
    P06276BCHEButyrylcholinesteraseT99799SwissTargetPrediction
    P49356FNTBFarnesyl protein transferaseT13127SEA
    P07900HSP90AA1Heat shock protein HSP 90-alphaT18477SwissTargetPrediction
    P49356FNTBFarnesyl protein transferaseT13127SEA
    O95749GGPS1GeranyltranstransferaseT86528SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T93344DI0118Dermatophytosis[ICD-11: 1F28]Q14534SQLE
    T93344DI0385Skin fungal infection disorder[ICD-11: EA60]Q14534SQLE
    T99799DI0324Pain[ICD-11: MG30-MG3Z]P06276BCHE
    T99799DI0411Tonus and reflex abnormality[ICD-11: MB47]P06276BCHE
    T13127DI0342Premature ageing appearance[ICD-11: LD2B]P49356FNTB
    T18477DI0015Acute upper respiratory infection[ICD-11: CA07]P07900HSP90AA1
    T18477DI0037Asthma[ICD-11: CA23]P07900HSP90AA1
    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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