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Cholestanol 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 f68c4222-21f6-41f0-b874-bdb0dda9ad15
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives
IUPAC Name [(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H48O4S/c1-19(18-31-32(28,29)30)8-7-9-20(2)23-13-14-24-22-12-11-21-10-5-6-16-26(21,3)25(22)15-17-27(23,24)4/h19-25H,5-18H2,1-4H3,(H,28,29,30)/t19?,20-,21?,22+,23-,24+,25+,26+,27-/m1/s1
InChI Key WEPXUGVQGGWSIU-GIAGXXIISA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C27H48O4S
Molecular Weight 468.70 g/mol
Exact Mass 468.32733118 g/mol
Topological Polar Surface Area (TPSA) 72.00 Ų
XlogP 9.30
Atomic LogP (AlogP) 7.30
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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SCHEMBL30080288

2D Structure

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2D Structure of Cholestanol sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9623 96.23%
Caco-2 - 0.7135 71.35%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Lysosomes 0.3837 38.37%
OATP2B1 inhibitior - 0.5491 54.91%
OATP1B1 inhibitior + 0.8895 88.95%
OATP1B3 inhibitior + 0.9195 91.95%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7135 71.35%
P-glycoprotein inhibitior - 0.4422 44.22%
P-glycoprotein substrate - 0.5526 55.26%
CYP3A4 substrate + 0.7337 73.37%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.7757 77.57%
CYP3A4 inhibition - 0.8775 87.75%
CYP2C9 inhibition - 0.8228 82.28%
CYP2C19 inhibition - 0.7885 78.85%
CYP2D6 inhibition - 0.8993 89.93%
CYP1A2 inhibition - 0.8256 82.56%
CYP2C8 inhibition - 0.7744 77.44%
CYP inhibitory promiscuity - 0.7957 79.57%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5996 59.96%
Carcinogenicity (trinary) Non-required 0.6540 65.40%
Eye corrosion - 0.9102 91.02%
Eye irritation - 0.9140 91.40%
Skin irritation - 0.7409 74.09%
Skin corrosion - 0.7056 70.56%
Ames mutagenesis - 0.6470 64.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4400 44.00%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.6224 62.24%
skin sensitisation - 0.7087 70.87%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity - 0.6750 67.50%
Nephrotoxicity - 0.9082 90.82%
Acute Oral Toxicity (c) III 0.6630 66.30%
Estrogen receptor binding + 0.6915 69.15%
Androgen receptor binding + 0.7554 75.54%
Thyroid receptor binding + 0.5302 53.02%
Glucocorticoid receptor binding + 0.7838 78.38%
Aromatase binding + 0.5927 59.27%
PPAR gamma + 0.5400 54.00%
Honey bee toxicity - 0.7537 75.37%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5755 57.55%
Fish aquatic toxicity + 1.0000 100.00%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.99% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.52% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.62% 97.25%
CHEMBL237 P41145 Kappa opioid receptor 94.35% 98.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.16% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.23% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.49% 82.69%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.66% 98.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.20% 93.56%
CHEMBL238 Q01959 Dopamine transporter 88.77% 95.88%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.75% 85.31%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.15% 99.18%
CHEMBL233 P35372 Mu opioid receptor 88.11% 97.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.03% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.83% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.78% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.13% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 86.09% 93.18%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.97% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.83% 95.56%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 85.52% 96.25%
CHEMBL3921 Q9Y251 Heparanase 85.22% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 84.10% 95.93%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.10% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.08% 97.50%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 83.92% 99.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.83% 93.03%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.82% 92.88%
CHEMBL1871 P10275 Androgen Receptor 83.61% 96.43%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.77% 93.04%
CHEMBL236 P41143 Delta opioid receptor 82.36% 99.35%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.18% 95.89%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 81.74% 96.09%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 81.72% 96.03%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 81.45% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.16% 94.33%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 81.06% 95.34%
CHEMBL5255 O00206 Toll-like receptor 4 80.97% 92.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.69% 89.05%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 129671354
LOTUS LTS0156084
wikiData Q105303288