Vitamin A2 aldehyde



Compound IDCDAMM00484
Common nameVitamin A2 aldehyde
IUPAC name3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenal
Molecular formulaC20H26O

Experimental data

Retention time14.15
Adduct[M+NH4]+
Actual mz300.233
Theoretical mz300.232
Error4.25
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.588

Identifiers and class information

Inchi keyQHNVWXUULMZJKD-OVSJKPMPSA-N
SmilesO=CC=C(C=CC=C(C=CC1=C(C=CCC1(C)C)C)C)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Pharmacokinetic properties

Number of descriptor values(#stars)1
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)9
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-1
Molecular weight (mol_MW)282.425
Computed dipole moment(dipole)5.107
Total solvent accessible surface area (SASA)635.375
Hydrophobic component of SASA (FOSA)431.956
Hydrophilic component of SASA (FISA)82.12
Pie component of the SASA (PISA)121.298
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1115.09
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)2
Free energy of solvation of dipole (dip^2/V)0.0233877
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.818482
Predicted polarizability in cubic angstroms (QPpolrz)33.851
Predicted hexadecane/gas partition coefficient (QPlogPC16)9.993
Predicted octanol/gas partition coefficient (QPlogPoct)11.795
Predicted water/gas partition coefficient (QPlogPw)2.617
Predicted octanol/water partition coefficient (QPlogPo/w)5.17
Predicted aqueous solubility (QPlogS)-5.745
Conformation-independent predicted aqueous solubility (CIQPlogS)-4.373
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.048
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1648.74
Predicted brain/blood partition coefficient (QPlogBB)-0.796
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)849.31
Predicted skin permeability, log Kp (QPlogKp)-1.742
PM3 calculated ionization potential (IP(ev))8.588
PM3 calculated electron affinity (EA(eV))0.891
Number of likely metabolic reactions (#metab)4
Prediction of binding to human serum albumin (QPlogKhsa)0.938
Predicted qualitative human oral absorption (HumanOralAbsorption)3
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)37.754
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)1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P10276RARARetinoic acid receptor alphaT94085SEA
O43174CYP26A1Cytochrome P450 26A1T84634SEA
P02753RBP4Plasma retinol-binding proteinT55703SEA
P13631RARGRetinoic acid receptor gammaT82146SEA
P10826RARBRetinoic acid receptor betaT61657SEA
Q92753RORBNuclear receptor ROR-betaT48812SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T94085DI0025Alzheimer disease[ICD-11: 8A20]P10276RARA
T94085DI0251Mature T-cell lymphoma[ICD-11: 2A90]P10276RARA
T84634DI0314Oesophagitis[ICD-11: DA24]O43174CYP26A1
T55703DI0212Inherited retinal dystrophy[ICD-11: 9B70]P02753RBP4
T82146DI0005Acne vulgaris[ICD-11: ED80]P13631RARG
T82146DI0012Acute myeloid leukaemia[ICD-11: 2A60]P13631RARG
T82146DI0225Kaposi sarcoma[ICD-11: 2B57]P13631RARG
T82146DI0277Muscle calcification/ossification[ICD-11: FB31]P13631RARG
T82146DI0351Psoriasis[ICD-11: EA90]P13631RARG
T61657DI0225Kaposi sarcoma[ICD-11: 2B57]P10826RARB

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