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Saringosterol

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 eef1e902-4925-4528-bbe0-ce5f5b6a546d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES (Canonical) CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)(C=C)O
SMILES (Isomeric) C[C@H](CCC(C=C)(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI InChI=1S/C29H48O2/c1-7-29(31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,19-20,22-26,30-31H,1,9-18H2,2-6H3/t20-,22+,23+,24-,25+,26+,27+,28-,29?/m1/s1
InChI Key OPGVEUGCNGNPSX-SVSQYMGHSA-N
Popularity 18 references in papers

Physical and Chemical Properties

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Molecular Formula C29H48O2
Molecular Weight 428.70 g/mol
Exact Mass 428.365430770 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 7.40
Atomic LogP (AlogP) 6.92
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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6901-60-6 (racemic)
24-vinyl-cholest-5-ene-3beta,24-diol
(3S,8S,9S,10R,13R,14S,17R)-17-((2R)-5-hydroxy-5-isopropylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CHEMBL252366
24-hydroxy-24-vinylcholesterol
SCHEMBL23567091
DTXSID001045582
LMST01040167
Q15426985
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

2D Structure

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2D Structure of Saringosterol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.6007 60.07%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5330 53.30%
OATP2B1 inhibitior - 0.5860 58.60%
OATP1B1 inhibitior + 0.9058 90.58%
OATP1B3 inhibitior + 0.8961 89.61%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7681 76.81%
P-glycoprotein inhibitior - 0.5125 51.25%
P-glycoprotein substrate + 0.7664 76.64%
CYP3A4 substrate + 0.7313 73.13%
CYP2C9 substrate - 0.5811 58.11%
CYP2D6 substrate - 0.7340 73.40%
CYP3A4 inhibition - 0.8271 82.71%
CYP2C9 inhibition - 0.9426 94.26%
CYP2C19 inhibition - 0.8906 89.06%
CYP2D6 inhibition - 0.9442 94.42%
CYP1A2 inhibition - 0.9140 91.40%
CYP2C8 inhibition + 0.5472 54.72%
CYP inhibitory promiscuity - 0.6465 64.65%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6135 61.35%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9720 97.20%
Skin irritation - 0.5384 53.84%
Skin corrosion - 0.9557 95.57%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7337 73.37%
Micronuclear - 0.9500 95.00%
Hepatotoxicity + 0.5477 54.77%
skin sensitisation + 0.5639 56.39%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8470 84.70%
Acute Oral Toxicity (c) I 0.7996 79.96%
Estrogen receptor binding + 0.8508 85.08%
Androgen receptor binding + 0.8166 81.66%
Thyroid receptor binding + 0.6515 65.15%
Glucocorticoid receptor binding + 0.8046 80.46%
Aromatase binding + 0.6461 64.61%
PPAR gamma + 0.5260 52.60%
Honey bee toxicity - 0.7155 71.55%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9927 99.27%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.27% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.01% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.45% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.07% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.06% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.96% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.93% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.75% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.62% 95.89%
CHEMBL1871 P10275 Androgen Receptor 87.68% 96.43%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.52% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.96% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 85.88% 90.17%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.82% 85.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.01% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.00% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.52% 93.00%
CHEMBL237 P41145 Kappa opioid receptor 84.32% 98.10%
CHEMBL2996 Q05655 Protein kinase C delta 82.74% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.15% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.93% 89.00%
CHEMBL242 Q92731 Estrogen receptor beta 80.30% 98.35%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.17% 86.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.08% 91.03%

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.
Sargentodoxa cuneata

Cross-Links

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PubChem 14161394
NPASS NPC164840
ChEMBL CHEMBL252366
LOTUS LTS0077069
wikiData Q15426985