Campesteryl linoleate



Compound IDCDAMM02033
Common nameCampesteryl linoleate
IUPAC name[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadeca-9,12-dienoate
Molecular formulaC46H78O2

Experimental data

Retention time22.96
Adduct[M+Na]+
Actual mz685.594
Theoretical mz685.589
Error7.41
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.2021

Identifiers and class information

Inchi keyDWTYTVTUGPAKRN-QGLGPCELNA-N
SmilesO=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(C)C(C)C)C2(C)CC1)CCCCCCCC=CCC=CCCCCC
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid derivatives

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)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)20
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)663.121
Computed dipole moment(dipole)3.124
Total solvent accessible surface area (SASA)1305.92
Hydrophobic component of SASA (FOSA)1233.74
Hydrophilic component of SASA (FISA)26.558
Pie component of the SASA (PISA)45.615
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2485.2
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)2
Free energy of solvation of dipole (dip^2/V)0.0039262
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.67945
Predicted polarizability in cubic angstroms (QPpolrz)80.897
Predicted hexadecane/gas partition coefficient (QPlogPC16)23.311
Predicted octanol/gas partition coefficient (QPlogPoct)26.861
Predicted water/gas partition coefficient (QPlogPw)0.911
Predicted octanol/water partition coefficient (QPlogPo/w)14.404
Predicted aqueous solubility (QPlogS)-16.661
Conformation-independent predicted aqueous solubility (CIQPlogS)-12.275
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.936
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)5546.88
Predicted brain/blood partition coefficient (QPlogBB)-1.025
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)3151.94
Predicted skin permeability, log Kp (QPlogKp)0.072
PM3 calculated ionization potential (IP(ev))9.527
PM3 calculated electron affinity (EA(eV))-0.98
Number of likely metabolic reactions (#metab)6
Prediction of binding to human serum albumin (QPlogKhsa)4.448
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)32.44
Number of nitrogen and oxygen atoms (#NandO)2
Number of violations of Lipinski’s rule of five (RuleOfFive)2
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
P00915CA1Carbonic anhydrase IT13201SEA
P00918CA2Carbonic anhydrase IIT20401SEA
Q15125EBPAnti-estrogen binding site (AEBS)T25317SEA
Q16739UGCGCeramide glucosyltransferaseT14908SEA
Q96RI1NR1H4Bile acid receptor FXRT51426SEA
P31213SRD5A2Steroid 5-alpha-reductase 2T71390SEA
P10275ARAndrogen ReceptorT11211SEA
Q92731ESR2Estrogen receptor betaT80896SEA
P08185SERPINA6Corticosteroid binding globulinT88452SEA
P18405SRD5A1Steroid 5-alpha-reductase 1T70309SEA
Q9UHC9NPC1L1Niemann-Pick C1-like protein 1T33901SEA
P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
Q8TDU6GPBAR1G-protein coupled bile acid receptor 1T86273SEA
P03372ESR1Estrogen receptor alphaT02506SEA
Q13133NR1H3LXR-alphaT52297SEA
P11413G6PDGlucose-6-phosphate 1-dehydrogenaseT63484SEA
P05093CYP17A1Cytochrome P450 17A1T89041SEA
P05230FGF1Acidic fibroblast growth factorT18639SEA
P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
Q12908SLC10A2Ileal bile acid transporterT24982SEA
P60568IL2Interleukin-2T61698SEA
P35398RORANuclear receptor ROR-alphaT43206SEA
P29317EPHA2Ephrin type-A receptor 2T57278SEA
P54756EPHA5Ephrin type-A receptor 5T18474SEA
P54764EPHA4Ephrin type-A receptor 4T70234SEA
P54753EPHB3Ephrin type-B receptor 3T56121SEA
Q14973SLC10A1Bile acid transporterT99189SEA
P29322EPHA8Ephrin type-A receptor 8T58266SEA
Q15375EPHA7Ephrin type-A receptor 7T57006SEA
P54762EPHB1Ephrin type-B receptor 1T02446SEA
O15439ABCC4Multidrug resistance protein 4T39919SEA
P01730CD4T-cell surface glycoprotein CD4T10191SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T13201DI0166Glaucoma[ICD-11: 9C61]P00915CA1
T13201DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00915CA1
T20401DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P00918CA2
T20401DI0137Essential hypertension[ICD-11: BA00]P00918CA2
T20401DI0166Glaucoma[ICD-11: 9C61]P00918CA2
T20401DI0175Heart failure[ICD-11: BD10-BD1Z]P00918CA2
T20401DI0214Insomnia[ICD-11: 7A00-7A0Z]P00918CA2
T20401DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00918CA2
T25317DI0366Rheumatoid arthritis[ICD-11: FA20]Q15125EBP
T14908DI0242Lysosomal disease[ICD-11: 5C56]Q16739UGCG
T14908DI0257Metabolic disorder[ICD-11: 5C50-5D2Z]Q16739UGCG
T51426DI0043Autoimmune liver disease[ICD-11: DB96]Q96RI1NR1H4
T51426DI0077Cholelithiasis[ICD-11: DC11]Q96RI1NR1H4
T51426DI0320Osteoarthritis[ICD-11: FA00-FA05]Q96RI1NR1H4
T71390DI0348Prostate hyperplasia[ICD-11: GA90]P31213SRD5A2
T11211DI0005Acne vulgaris[ICD-11: ED80]P10275AR
T11211DI0012Acute myeloid leukaemia[ICD-11: 2A60]P10275AR
T11211DI0021Alcoholic liver disease[ICD-11: DB94]P10275AR
T11211DI0062Breast cancer[ICD-11: 2C60-2C6Y]P10275AR
T11211DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P10275AR
T11211DI0145Female pelvic pain[ICD-11: GA34]P10275AR
T11211DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P10275AR
T11211DI0237Low bone mass disorder[ICD-11: FB83]P10275AR
T11211DI0247Mammary tumour[ICD-11: 2C60-2C6Z]P10275AR
T11211DI0346Prostate cancer[ICD-11: 2C82]P10275AR
T11211DI0401Testicular dysfunction[ICD-11: 5A81]P10275AR
T80896DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q92731ESR2
T80896DI0108Cushing syndrome[ICD-11: 5A70]Q92731ESR2
T80896DI0254Menopausal disorder[ICD-11: GA30]Q92731ESR2
T80896DI0432Vasomotor/allergic rhinitis[ICD-11: CA08]Q92731ESR2
T88452DI0037Asthma[ICD-11: CA23]P08185SERPINA6
T88452DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P08185SERPINA6
T88452DI0362Respiratory system disease[ICD-11: CB40-CB7Z]P08185SERPINA6
T70309DI0347Prostate disease[ICD-11: GA91]P18405SRD5A1
T33901DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q9UHC9NPC1L1
T86273DI0417Type 2 diabetes mellitus[ICD-11: 5A11]Q8TDU6GPBAR1
T02506DI0106COVID-19[ICD-11: 1D6Y]P03372ESR1
T52297DI0117Depression[ICD-11: 6A70-6A7Z]Q13133NR1H3
T63484DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P11413G6PD
T89041DI0346Prostate cancer[ICD-11: 2C82]P05093CYP17A1
T18639DI0081Chronic arterial occlusive disease[ICD-11: BD4Z]P05230FGF1
T18639DI0102Coronary atherosclerosis[ICD-11: BA52]P05230FGF1
T24982DI0349Pruritus[ICD-11: EC90]Q12908SLC10A2
T61698DI0275Multiple sclerosis[ICD-11: 8A40]P60568IL2
T61698DI0361Renal cell carcinoma[ICD-11: 2C90]P60568IL2
T43206DI0235Liver cancer[ICD-11: 2C12]P35398RORA
T43206DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P35398RORA
T57278DI0060Brain cancer[ICD-11: 2A00]P29317EPHA2
T57278DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P29317EPHA2
T70234DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P54764EPHA4
T99189DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]Q14973SLC10A1
T10191DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]P01730CD4

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