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Cholesterol sulfate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID c389f72e-f03b-4e69-b78e-9833f1cf75a9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
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
InChI Key BHYOQNUELFTYRT-DPAQBDIFSA-N
Popularity 1,043 references in papers

Physical and Chemical Properties

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Molecular Formula C27H46O4S
Molecular Weight 466.70 g/mol
Exact Mass 466.31168112 g/mol
Topological Polar Surface Area (TPSA) 72.00 Ų
XlogP 8.20
Atomic LogP (AlogP) 7.22
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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Cholesteryl sulfate
1256-86-6
Cholesterol 3-sulfate
cholesterol sulphate
CHOLEST-5-EN-3-YL HYDROGEN SULFATE
Cholest-5-en-3beta-ol sulfate
CCRIS 7559
Chol-sulf
CHOLESTEROL-SULFATE
Cholesterol hydrogen sulfate
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Cholesterol sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9759 97.59%
Caco-2 - 0.7348 73.48%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.4177 41.77%
OATP2B1 inhibitior - 0.5629 56.29%
OATP1B1 inhibitior + 0.9514 95.14%
OATP1B3 inhibitior + 0.8977 89.77%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9155 91.55%
P-glycoprotein inhibitior + 0.6157 61.57%
P-glycoprotein substrate + 0.7069 70.69%
CYP3A4 substrate + 0.7388 73.88%
CYP2C9 substrate - 0.7939 79.39%
CYP2D6 substrate - 0.7902 79.02%
CYP3A4 inhibition - 0.8840 88.40%
CYP2C9 inhibition - 0.8089 80.89%
CYP2C19 inhibition - 0.7464 74.64%
CYP2D6 inhibition - 0.8779 87.79%
CYP1A2 inhibition - 0.8072 80.72%
CYP2C8 inhibition - 0.6264 62.64%
CYP inhibitory promiscuity - 0.5501 55.01%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5800 58.00%
Carcinogenicity (trinary) Non-required 0.6326 63.26%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9541 95.41%
Skin irritation - 0.7213 72.13%
Skin corrosion - 0.8047 80.47%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5832 58.32%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.5356 53.56%
skin sensitisation - 0.7815 78.15%
Respiratory toxicity + 0.9333 93.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.8695 86.95%
Acute Oral Toxicity (c) III 0.6174 61.74%
Estrogen receptor binding + 0.8318 83.18%
Androgen receptor binding + 0.7338 73.38%
Thyroid receptor binding + 0.5220 52.20%
Glucocorticoid receptor binding + 0.8276 82.76%
Aromatase binding + 0.5450 54.50%
PPAR gamma + 0.5883 58.83%
Honey bee toxicity - 0.7706 77.06%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5195 51.95%
Fish aquatic toxicity + 1.0000 100.00%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL4523510 Q9Y6A2 Cholesterol 24-hydroxylase 50 nM
 Kd
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.04% 96.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 97.93% 85.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.67% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 96.43% 95.93%
CHEMBL2581 P07339 Cathepsin D 96.12% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.13% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.73% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.75% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.58% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.67% 96.38%
CHEMBL1937 Q92769 Histone deacetylase 2 89.50% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.85% 95.56%
CHEMBL3921 Q9Y251 Heparanase 87.99% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.74% 91.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.38% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.12% 82.69%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.98% 98.05%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.12% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.81% 95.89%
CHEMBL255 P29275 Adenosine A2b receptor 83.32% 98.59%
CHEMBL1871 P10275 Androgen Receptor 82.77% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.05% 97.09%
CHEMBL4581 P52732 Kinesin-like protein 1 81.70% 93.18%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.92% 96.90%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.58% 94.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.52% 97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 65076
LOTUS LTS0244060
wikiData Q27075985