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(24S)-5Alpha-Cholestane-3Beta,4Beta,6Beta,8,15Beta,24-Hexaol

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 c484f578-8e22-448b-886f-13b190b95410
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives
IUPAC Name (3S,4R,5S,6R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
SMILES (Canonical) CC(C)C(CCC(C)C1CC(C2C1(CCC3C2(CC(C4C3(CCC(C4O)O)C)O)O)C)O)O
SMILES (Isomeric) C[C@H](CC[C@@H](C(C)C)O)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@H]([C@@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)O)C)O
InChI InChI=1S/C27H48O6/c1-14(2)17(28)7-6-15(3)16-12-19(30)24-25(16,4)11-9-21-26(5)10-8-18(29)23(32)22(26)20(31)13-27(21,24)33/h14-24,28-33H,6-13H2,1-5H3/t15-,16-,17+,18+,19-,20-,21-,22+,23+,24-,25-,26-,27+/m1/s1
InChI Key ZYJVXGGOTKOCRF-OSPLPSAJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H48O6
Molecular Weight 468.70 g/mol
Exact Mass 468.34508925 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.47
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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168294-60-8
CHEMBL495064
DTXSID40616462
(3S,4R,5S,6R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol

2D Structure

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2D Structure of (24S)-5Alpha-Cholestane-3Beta,4Beta,6Beta,8,15Beta,24-Hexaol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9572 95.72%
Caco-2 - 0.7750 77.50%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.5498 54.98%
OATP2B1 inhibitior - 0.5844 58.44%
OATP1B1 inhibitior + 0.8955 89.55%
OATP1B3 inhibitior + 0.9456 94.56%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.7939 79.39%
P-glycoprotein inhibitior - 0.6380 63.80%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6774 67.74%
CYP2C9 substrate + 0.5955 59.55%
CYP2D6 substrate - 0.7294 72.94%
CYP3A4 inhibition - 0.8761 87.61%
CYP2C9 inhibition - 0.8613 86.13%
CYP2C19 inhibition - 0.7934 79.34%
CYP2D6 inhibition - 0.9643 96.43%
CYP1A2 inhibition - 0.8083 80.83%
CYP2C8 inhibition - 0.7992 79.92%
CYP inhibitory promiscuity - 0.9417 94.17%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.7213 72.13%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9266 92.66%
Skin irritation + 0.5582 55.82%
Skin corrosion - 0.9202 92.02%
Ames mutagenesis - 0.7478 74.78%
Human Ether-a-go-go-Related Gene inhibition - 0.4251 42.51%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.6531 65.31%
skin sensitisation - 0.7640 76.40%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8135 81.35%
Acute Oral Toxicity (c) III 0.3855 38.55%
Estrogen receptor binding + 0.6602 66.02%
Androgen receptor binding + 0.6475 64.75%
Thyroid receptor binding + 0.5709 57.09%
Glucocorticoid receptor binding + 0.6689 66.89%
Aromatase binding + 0.6516 65.16%
PPAR gamma + 0.5509 55.09%
Honey bee toxicity - 0.7647 76.47%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9564 95.64%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.63% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.47% 96.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 96.61% 95.58%
CHEMBL2581 P07339 Cathepsin D 94.09% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.74% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.48% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.72% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.36% 82.69%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.80% 98.05%
CHEMBL237 P41145 Kappa opioid receptor 89.59% 98.10%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.17% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.13% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.02% 92.86%
CHEMBL226 P30542 Adenosine A1 receptor 88.99% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.83% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 88.69% 90.17%
CHEMBL268 P43235 Cathepsin K 84.16% 96.85%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.95% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.91% 100.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 83.07% 92.50%
CHEMBL2996 Q05655 Protein kinase C delta 82.59% 97.79%
CHEMBL4581 P52732 Kinesin-like protein 1 81.78% 93.18%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.62% 95.36%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 81.08% 99.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.82% 98.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.77% 97.14%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 80.21% 88.81%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.00% 91.24%

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.
Fraxinus ornus

Cross-Links

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PubChem 21630080
NPASS NPC302578
LOTUS LTS0196141
wikiData Q82518359