24-Methylcholestanol ferulate



Compound IDCDAMM00956
Common name24-Methylcholestanol ferulate
IUPAC name[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Molecular formulaC38H58O4

Experimental data

Retention time16.81
Adduct[M+H]+
Actual mz579.437
Theoretical mz579.441
Error6.86
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.2039

Identifiers and class information

Inchi keyNLHPCZDTMWKEFC-CQDFPANQSA-N
SmilesO=C(OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(C)C(C)C)C4(C)CCC32)C1)C=CC5=CC=C(O)C(OC)=C5
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)7
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)11
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)578.874
Computed dipole moment(dipole)2.592
Total solvent accessible surface area (SASA)1011.24
Hydrophobic component of SASA (FOSA)778.856
Hydrophilic component of SASA (FISA)100.58
Pie component of the SASA (PISA)131.805
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1941.28
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)3.5
Free energy of solvation of dipole (dip^2/V)0.0034595
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0034611
Globularity descriptor (glob)0.744222
Predicted polarizability in cubic angstroms (QPpolrz)65.732
Predicted hexadecane/gas partition coefficient (QPlogPC16)18.482
Predicted octanol/gas partition coefficient (QPlogPoct)24.906
Predicted water/gas partition coefficient (QPlogPw)6.219
Predicted octanol/water partition coefficient (QPlogPo/w)9.567
Predicted aqueous solubility (QPlogS)-11.701
Conformation-independent predicted aqueous solubility (CIQPlogS)-9.962
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.299
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1101.8
Predicted brain/blood partition coefficient (QPlogBB)-1.31
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)549.361
Predicted skin permeability, log Kp (QPlogKp)-1.853
PM3 calculated ionization potential (IP(ev))8.876
PM3 calculated electron affinity (EA(eV))0.785
Number of likely metabolic reactions (#metab)2
Prediction of binding to human serum albumin (QPlogKhsa)2.816
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)64.914
Number of nitrogen and oxygen atoms (#NandO)4
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
P05067APPBeta amyloid A4 proteinT87024SEA
P00918CA2Carbonic anhydrase IIT20401SEA
Q96RI1NR1H4Bile acid receptor FXRT51426SEA
P31213SRD5A2Steroid 5-alpha-reductase 2T71390SEA
Q05586GRIN1Glutamate NMDA receptor; GRIN1/GRIN2BT62276SEA
P23280CA6Carbonic anhydrase VIT06569SEA
P11926ODC1Ornithine decarboxylaseT60366SEA
P18405SRD5A1Steroid 5-alpha-reductase 1T70309SEA
Q9UHC9NPC1L1Niemann-Pick C1-like protein 1T33901SEA
P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
Q8TDU6GPBAR1G-protein coupled bile acid receptor 1T86273SEA
Q13133NR1H3LXR-alphaT52297SEA
P08183ABCB1P-glycoprotein 1T25258SEA
P06276BCHEButyrylcholinesteraseT99799SEA
P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
P11413G6PDGlucose-6-phosphate 1-dehydrogenaseT63484SEA
P11388TOP2ADNA topoisomerase II alphaT17048SEA
Q09472EP300Histone acetyltransferase p300T25956SEA
P05230FGF1Acidic fibroblast growth factorT18639SEA
P05023ATP1A1Sodium/potassium-transporting ATPase alpha-1 chainT40800SEA
Q12908SLC10A2Ileal bile acid transporterT24982SEA
P10636MAPTMicrotubule-associated protein tauT45593SEA
Q04760GLO1Glyoxalase IT88285SEA
Q13224GRIN2BGlutamate [NMDA] receptor subunit epsilon 2T76414SEA
Q13822ENPP2AutotaxinT63512SEA
Q16236NFE2L2Nuclear factor erythroid 2-related factor 2T88505SEA
O15399GRIN2DGlutamate [NMDA] receptor subunit epsilon 4T56588SEA
Q14973SLC10A1Bile acid transporterT99189SEA
Q04609FOLH1Glutamate carboxypeptidase IIT97071SEA
P47870GABRB2GABA(A) receptor beta-2T80387SEA
O15439ABCC4Multidrug resistance protein 4T39919SEA
Q14957GRIN2CGlutamate receptor ionotropic NMDA 2CT72595SEA
O14764GABRDGABA(A) receptor deltaT27376SEA
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
T87024DI0025Alzheimer disease[ICD-11: 8A20]P05067APP
T87024DI0122Diagnostic imaging[ICD-11: N.A.]P05067APP
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
T51426DI0043Autoimmune liver disease[ICD-11: DB96]Q96RI1NR1H4
T51426DI0077Cholelithiasis[ICD-11: DC11]Q96RI1NR1H4
T51426DI0320Osteoarthritis[ICD-11: FA00-FA05]Q96RI1NR1H4
T71390DI0348Prostate hyperplasia[ICD-11: GA90]P31213SRD5A2
T62276DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q05586GRIN1
T62276DI0182HIV-infected patients with tuberculosis[ICD-11: 1B10-1B14]Q05586GRIN1
T06569DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P23280CA6
T06569DI0372Seborrhoeic dermatitis[ICD-11: EA81]P23280CA6
T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
T70309DI0347Prostate disease[ICD-11: GA91]P18405SRD5A1
T33901DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q9UHC9NPC1L1
T86273DI0417Type 2 diabetes mellitus[ICD-11: 5A11]Q8TDU6GPBAR1
T52297DI0117Depression[ICD-11: 6A70-6A7Z]Q13133NR1H3
T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1
T99799DI0324Pain[ICD-11: MG30-MG3Z]P06276BCHE
T99799DI0411Tonus and reflex abnormality[ICD-11: MB47]P06276BCHE
T83145DI0218Irritable bowel syndrome[ICD-11: DD91]P19838NFKB1
T83145DI0366Rheumatoid arthritis[ICD-11: FA20]P19838NFKB1
T63484DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P11413G6PD
T17048DI0012Acute myeloid leukaemia[ICD-11: 2A60]P11388TOP2A
T17048DI0225Kaposi sarcoma[ICD-11: 2B57]P11388TOP2A
T17048DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11388TOP2A
T25956DI0346Prostate cancer[ICD-11: 2C82]Q09472EP300
T25956DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q09472EP300
T18639DI0081Chronic arterial occlusive disease[ICD-11: BD4Z]P05230FGF1
T18639DI0102Coronary atherosclerosis[ICD-11: BA52]P05230FGF1
T40800DI0068Cardiac arrhythmia[ICD-11: BC9Z]P05023ATP1A1
T40800DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P05023ATP1A1
T40800DI0101Corneal disease[ICD-11: 9A76-9A78]P05023ATP1A1
T40800DI0175Heart failure[ICD-11: BD10-BD1Z]P05023ATP1A1
T40800DI0186Hyperhidrosis[ICD-11: EE00]P05023ATP1A1
T40800DI0243Malaria[ICD-11: 1F40-1F45]P05023ATP1A1
T40800DI0397Supraventricular tachyarrhythmia[ICD-11: BC81]P05023ATP1A1
T24982DI0349Pruritus[ICD-11: EC90]Q12908SLC10A2
T45593DI0012Acute myeloid leukaemia[ICD-11: 2A60]P10636MAPT
T45593DI0025Alzheimer disease[ICD-11: 8A20]P10636MAPT
T45593DI0265Mild neurocognitive disorder[ICD-11: 6D71]P10636MAPT
T88285DI0210Influenza[ICD-11: 1E30-1E32]Q04760GLO1
T76414DI0024Alpha-1-antitrypsin deficiency[ICD-11: 5C5A]Q13224GRIN2B
T63512DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q13822ENPP2
T88505DI0038Ataxic disorder[ICD-11: 8A03]Q16236NFE2L2
T56588DI0296Neurodegenerative disorder[ICD-11: 8A20-8A23]O15399GRIN2D
T99189DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]Q14973SLC10A1
T97071DI0122Diagnostic imaging[ICD-11: N.A.]Q04609FOLH1
T97071DI0346Prostate cancer[ICD-11: 2C82]Q04609FOLH1
T80387DI0117Depression[ICD-11: 6A70-6A7Z]P47870GABRB2
T80387DI0214Insomnia[ICD-11: 7A00-7A0Z]P47870GABRB2
T80387DI0256Mental/behavioural/neurodevelopmental disorder[ICD-11: 6E20-6E8Z]P47870GABRB2
T80387DI0411Tonus and reflex abnormality[ICD-11: MB47]P47870GABRB2
T72595DI0296Neurodegenerative disorder[ICD-11: 8A20-8A23]Q14957GRIN2C
T27376DI0117Depression[ICD-11: 6A70-6A7Z]O14764GABRD
T27376DI0214Insomnia[ICD-11: 7A00-7A0Z]O14764GABRD
T27376DI0256Mental/behavioural/neurodevelopmental disorder[ICD-11: 6E20-6E8Z]O14764GABRD
T10191DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]P01730CD4

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