Alpha-Carotene



Compound IDCDAMM01383
Common nameAlpha-Carotene
IUPAC name1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
Molecular formulaC40H56

Experimental data

Retention time16.07
Adduct[M+H]+
Actual mz537.449
Theoretical mz537.445
Error7.67
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.0027

Identifiers and class information

Inchi keyANVAOWXLWRTKGA-JLTXGRSLNA-N
SmilesC(=CC=C(C=CC=C(C=CC1C(=CCCC1(C)C)C)C)C)C=C(C=CC=C(C=CC2=C(C)CCCC2(C)C)C)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Pharmacokinetic properties

Number of descriptor values(#stars)16
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)18
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)2
Molecular weight (mol_MW)536.882
Computed dipole moment(dipole)0.435
Total solvent accessible surface area (SASA)1133.7
Hydrophobic component of SASA (FOSA)977.646
Hydrophilic component of SASA (FISA)0
Pie component of the SASA (PISA)156.059
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2089.73
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)0
Free energy of solvation of dipole (dip^2/V)9.06e-05
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.697256
Predicted polarizability in cubic angstroms (QPpolrz)67.41
Predicted hexadecane/gas partition coefficient (QPlogPC16)19.885
Predicted octanol/gas partition coefficient (QPlogPoct)21.122
Predicted water/gas partition coefficient (QPlogPw)-2.971
Predicted octanol/water partition coefficient (QPlogPo/w)16.736
Predicted aqueous solubility (QPlogS)-19.567
Conformation-independent predicted aqueous solubility (CIQPlogS)-19.567
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-7.175
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)9906.04
Predicted brain/blood partition coefficient (QPlogBB)2.15
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)5899.29
Predicted skin permeability, log Kp (QPlogKp)0.758
PM3 calculated ionization potential (IP(ev))8.046
PM3 calculated electron affinity (EA(eV))0.79
Number of likely metabolic reactions (#metab)9
Prediction of binding to human serum albumin (QPlogKhsa)3.92
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)0
Number of nitrogen and oxygen atoms (#NandO)0
Number of violations of Lipinski’s rule of five (RuleOfFive)2
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
P10276RARARetinoic acid receptor alphaT94085SEA
O43174CYP26A1Cytochrome P450 26A1T84634SEA
P19793RXRARetinoid X receptor alpha (by homology)T13726SEA
P02753RBP4Plasma retinol-binding proteinT55703SEA
P35398RORANuclear receptor ROR-alphaT43206SEA
P28702RXRBRetinoid X receptor betaT60077SEA
P13631RARGRetinoic acid receptor gammaT82146SEA
P48443RXRGRetinoid X receptor gammaT46456SEA
P10826RARBRetinoic acid receptor betaT61657SEA
Q92753RORBNuclear receptor ROR-betaT48812SEA
Q9UJM8HAO1Hydroxyacid oxidase 1T63170SEA

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
T13726DI0225Kaposi sarcoma[ICD-11: 2B57]P19793RXRA
T13726DI0283Mycosis fungoides[ICD-11: 2B01]P19793RXRA
T55703DI0212Inherited retinal dystrophy[ICD-11: 9B70]P02753RBP4
T43206DI0235Liver cancer[ICD-11: 2C12]P35398RORA
T43206DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P35398RORA
T60077DI0225Kaposi sarcoma[ICD-11: 2B57]P28702RXRB
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
T46456DI0225Kaposi sarcoma[ICD-11: 2B57]P48443RXRG
T46456DI0232Light sensitivity impairment[ICD-11: 9D45]P48443RXRG
T61657DI0225Kaposi sarcoma[ICD-11: 2B57]P10826RARB
T63170DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]Q9UJM8HAO1

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