Cholesterol-Sulfate

Identification

Name
Cholesterol-Sulfate
Accession Number
DB01990  (EXPT00810)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
KU576NT9O9
CAS number
Not Available
Weight
Average: 466.717
Monoisotopic: 466.31168065
Chemical Formula
C27H46O4S
InChI Key
BHYOQNUELFTYRT-DPAQBDIFSA-N
InChI
InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
IUPAC Name
[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanesulfonic acid
SMILES

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNuclear receptor ROR-alphaNot AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB00653
KEGG Compound
C18043
PubChem Compound
65076
PubChem Substance
46507419
ChemSpider
58586
ChEBI
41321
ChEMBL
CHEMBL1231592
HET
C3S
PDB Entries
1s0x / 2hka / 2mzi / 2q9f / 4tri / 5kwy / 5nti

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility7.48e-05 mg/mLALOGPS
logP3.27ALOGPS
logP7.17ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)-1.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity130.61 m3·mol-1ChemAxon
Polarizability56.43 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9913
Blood Brain Barrier+0.9462
Caco-2 permeable-0.6358
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor IInhibitor0.7362
P-glycoprotein inhibitor IINon-inhibitor0.7758
Renal organic cation transporterNon-inhibitor0.8077
CYP450 2C9 substrateNon-substrate0.8231
CYP450 2D6 substrateNon-substrate0.8288
CYP450 3A4 substrateSubstrate0.7015
CYP450 1A2 substrateNon-inhibitor0.8072
CYP450 2C9 inhibitorNon-inhibitor0.8089
CYP450 2D6 inhibitorNon-inhibitor0.8779
CYP450 2C19 inhibitorNon-inhibitor0.7464
CYP450 3A4 inhibitorNon-inhibitor0.884
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5501
Ames testNon AMES toxic0.548
CarcinogenicityNon-carcinogens0.5486
BiodegradationNot ready biodegradable0.9838
Rat acute toxicity2.4505 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.7589
hERG inhibition (predictor II)Non-inhibitor0.5388
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
MS/MS Spectrum - Quattro_QQQ 10V, NegativeLC-MS/MSsplash10-014i-0000900000-548706c8c2ce9f09a548
MS/MS Spectrum - Quattro_QQQ 25V, NegativeLC-MS/MSsplash10-014i-0000900000-7a511fae1b9c9c3ae716
MS/MS Spectrum - Quattro_QQQ 40V, NegativeLC-MS/MSsplash10-014i-1000900000-c804c1920be98c205e26
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
1H NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as cholesterols and derivatives. These are compounds containing a 3-hydroxylated cholestane core.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
Cholestane steroids
Direct Parent
Cholesterols and derivatives
Alternative Parents
Delta-5-steroids / Sulfated steroids / Sulfuric acid monoesters / Alkyl sulfates / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Cholesterol / Sulfated steroid skeleton / Delta-5-steroid / Sulfuric acid ester / Alkyl sulfate / Sulfate-ester / Sulfuric acid monoester / Organic sulfuric acid or derivatives / Organic oxygen compound / Organic oxide
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
steroid sulfate (CHEBI:41321) / Sulfates (LMST05020016)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Nuclear receptor that binds DNA as a monomer to ROR response elements (RORE) containing a single core motif half-site 5'-AGGTCA-3' preceded by a short A-T-rich sequence. Key regulator of embryonic ...
Gene Name
RORA
Uniprot ID
P35398
Uniprot Name
Nuclear receptor ROR-alpha
Molecular Weight
58974.35 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on November 09, 2017 03:08