Ergosterol



Compound IDCDAMM02127
Common nameErgosterol
IUPAC name17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Molecular formulaC28H44O

Experimental data

Retention time7.54
Adduct[M+K]+
Actual mz435.302
Theoretical mz435.302
Error0.13
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.0887

Identifiers and class information

Inchi keyDNVPQKQSNYMLRS-KQYMERMZSA-N
SmilesOC1CC2=CC=C3C(CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C2(C)CC1
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)4
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)5
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)396.655
Computed dipole moment(dipole)2.076
Total solvent accessible surface area (SASA)783.852
Hydrophobic component of SASA (FOSA)693.779
Hydrophilic component of SASA (FISA)39.678
Pie component of the SASA (PISA)50.395
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1457.95
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)1.7
Free energy of solvation of dipole (dip^2/V)0.0029563
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0021688
Globularity descriptor (glob)0.79328
Predicted polarizability in cubic angstroms (QPpolrz)49.464
Predicted hexadecane/gas partition coefficient (QPlogPC16)12.687
Predicted octanol/gas partition coefficient (QPlogPoct)18.084
Predicted water/gas partition coefficient (QPlogPw)4.255
Predicted octanol/water partition coefficient (QPlogPo/w)7.56
Predicted aqueous solubility (QPlogS)-9.182
Conformation-independent predicted aqueous solubility (CIQPlogS)-6.784
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.117
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)4165.15
Predicted brain/blood partition coefficient (QPlogBB)-0.158
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)2312.58
Predicted skin permeability, log Kp (QPlogKp)-1.593
PM3 calculated ionization potential (IP(ev))8.495
PM3 calculated electron affinity (EA(eV))-0.443
Number of likely metabolic reactions (#metab)6
Prediction of binding to human serum albumin (QPlogKhsa)2.093
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)21.546
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
P10275ARAndrogen ReceptorT11211SwissTargetPrediction
Q92731ESR2Estrogen receptor betaT80896SEA
P08185SERPINA6Corticosteroid binding globulinT88452SEA
Q9UHC9NPC1L1Niemann-Pick C1-like protein 1T33901SEA
P30307CDC25CDual specificity phosphatase Cdc25CT40569SwissTargetPrediction
P11473VDRVitamin D receptorT34234SEA
Q13133NR1H3LXR-alphaT52297SEA
P11413G6PDGlucose-6-phosphate 1-dehydrogenaseT63484SEA
P05093CYP17A1Cytochrome P450 17A1T89041SEA
P35398RORANuclear receptor ROR-alphaT43206SEA
Q07973CYP24A1Cytochrome P450 24A1T92458SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
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
T33901DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q9UHC9NPC1L1
T34234DI0083Chronic kidney disease[ICD-11: GB61]P11473VDR
T34234DI0171Hair/hair growth developmental defect[ICD-11: LC30]P11473VDR
T34234DI0189Hyper-parathyroidism[ICD-11: 5A51]P11473VDR
T34234DI0195Hypo-parathyroidism[ICD-11: 5A50]P11473VDR
T34234DI0266Mineral deficiency[ICD-11: 5B5K]P11473VDR
T34234DI0351Psoriasis[ICD-11: EA90]P11473VDR
T34234DI0437Vitamin deficiency[ICD-11: 5B55-5B5F]P11473VDR
T52297DI0117Depression[ICD-11: 6A70-6A7Z]Q13133NR1H3
T63484DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P11413G6PD
T89041DI0346Prostate cancer[ICD-11: 2C82]P05093CYP17A1
T43206DI0235Liver cancer[ICD-11: 2C12]P35398RORA
T43206DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P35398RORA
T92458DI0351Psoriasis[ICD-11: EA90]Q07973CYP24A1

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