Campesterol glucoside



Compound IDCDAMM01500
Common nameCampesterol glucoside
IUPAC name2-[[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]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular formulaC34H58O6

Experimental data

Retention time15.05
Adduct[M+Na]+
Actual mz585.415
Theoretical mz585.412
Error4.24
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.4626

Identifiers and class information

Inchi keyFWNZEKQVBDXWKA-UHFFFAOYNA-N
SmilesOCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(C)C(C)C)C3(C)CC2)C(O)C(O)C1O
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)2
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)12
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)562.829
Computed dipole moment(dipole)1.858
Total solvent accessible surface area (SASA)906.318
Hydrophobic component of SASA (FOSA)744.737
Hydrophilic component of SASA (FISA)155.112
Pie component of the SASA (PISA)6.469
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1800.77
Number of hydrogen bond donors (donorHB)4
Number of hydrogen bond acceptors (accptHB)10.2
Free energy of solvation of dipole (dip^2/V)0.0019171
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0225086
Globularity descriptor (glob)0.789812
Predicted polarizability in cubic angstroms (QPpolrz)58.27
Predicted hexadecane/gas partition coefficient (QPlogPC16)16.914
Predicted octanol/gas partition coefficient (QPlogPoct)30.503
Predicted water/gas partition coefficient (QPlogPw)16.258
Predicted octanol/water partition coefficient (QPlogPo/w)4.809
Predicted aqueous solubility (QPlogS)-6.741
Conformation-independent predicted aqueous solubility (CIQPlogS)-6.442
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.964
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)334.941
Predicted brain/blood partition coefficient (QPlogBB)-1.817
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)151.669
Predicted skin permeability, log Kp (QPlogKp)-3.203
PM3 calculated ionization potential (IP(ev))9.264
PM3 calculated electron affinity (EA(eV))-1.274
Number of likely metabolic reactions (#metab)6
Prediction of binding to human serum albumin (QPlogKhsa)0.845
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)87.336
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)97.557
Number of nitrogen and oxygen atoms (#NandO)6
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
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
P40763STAT3Signal transducer and activator of transcription 3T29130SwissTargetPrediction
P15692VEGFAVascular endothelial growth factor AT20761SEA
P05230FGF1Acidic fibroblast growth factorT18639SEA
P09038FGF2Basic fibroblast growth factorT31621SEA
P60568IL2Interleukin-2T61698SwissTargetPrediction and SEA
P35398RORANuclear receptor ROR-alphaT43206SEA
P04746AMY2APancreatic alpha-amylaseT86918SEA
P14679TYRTyrosinaseT97035SEA
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
O15439ABCC4Multidrug resistance protein 4T39919SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
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
T29130DI0351Psoriasis[ICD-11: EA90]P40763STAT3
T20761DI0095Colorectal cancer[ICD-11: 2B91]P15692VEGFA
T20761DI0365Retinopathy[ICD-11: 9B71]P15692VEGFA
T20761DI0430Vascular system developmental anomaly[ICD-11: LA90]P15692VEGFA
T18639DI0081Chronic arterial occlusive disease[ICD-11: BD4Z]P05230FGF1
T18639DI0102Coronary atherosclerosis[ICD-11: BA52]P05230FGF1
T31621DI0005Acne vulgaris[ICD-11: ED80]P09038FGF2
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
T86918DI0110Cystic fibrosis[ICD-11: CA25]P04746AMY2A
T86918DI0328Pancreatic malfunction[ICD-11: DC30-DC3Z]P04746AMY2A
T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR
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

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